Kaempferol

  • GreenMolBD CID : 497
  • Molecular Formula : C15H10O6
  • Molecular Weight : 286.239
  • Exact Molecular Mass : 286.048
  • IUPAC Name : 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
  • InChI : InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
  • InChI Key : IYRMWMYZSQPJKC-UHFFFAOYSA-N
  • Canonical SMILES : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
  • Isomeric SMILES : c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

1.2. Taxonomy Tree

1.3. Alternative Parent

7-hydroxyflavonoids; 5-hydroxyflavonoids; 4'-hydroxyflavonoids; 3-hydroxyflavonoids; Chromones; Pyranones and derivatives; 1-hydroxy-4-unsubstituted benzenoids; 1-hydroxy-2-unsubstituted benzenoids; Benzene and substituted derivatives; Vinylogous acids; Heteroaromatic compounds; Polyols; Oxacyclic compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteropolycyclic compounds

1.5. Substituents

3-hydroxyflavone; 3-hydroxyflavonoid; 4'-hydroxyflavonoid; 5-hydroxyflavonoid; 7-hydroxyflavonoid; Hydroxyflavonoid; Chromone; Benzopyran; 1-benzopyran; 1-hydroxy-4-unsubstituted benzenoid; 1-hydroxy-2-unsubstituted benzenoid; Phenol; Pyranone; Monocyclic benzene moiety; Pyran; Benzenoid; Heteroaromatic compound; Vinylogous acid; Polyol; Organoheterocyclic compound; Oxacycle; Organic oxygen compound; Organooxygen compound; Hydrocarbon derivative; Organic oxide; Aromatic heteropolycyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.3053 107.22 4 6 21 1 12 12 7.23857 343.263 251.186 0.833878

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-179.913732 3.78 -4.648 -8.71626 -0.57931 4.068

4. Compound Reactivity

DLP nRFG nLMR
0 0 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Mutagen Toxic 0.955203 1348.68 0.147578 None Strong Moderate Non-Degradable 0.0406162 6.35208

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
kaempferol
520-18-3
Kempferol
Kaempherol
Populnetin
Rhamnolutein
Robigenin
Trifolitin
Pelargidenolon
Rhamnolutin
Swartziol
Indigo Yellow
Kampherol
3,4',5,7-Tetrahydroxyflavone
Campherol
Kampferol
Nimbecetin
Kaemferol
5,7,4'-Trihydroxyflavonol
Pelargidenolon 1497
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
C.I. 75640
CCRIS 41
NSC 407289
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Flavone, 3,4',5,7-tetrahydroxy-
NSC 656277
EINECS 208-287-6
CHEMBL150
BRN 0304401
AI3-36096
CHEBI:28499
IYRMWMYZSQPJKC-UHFFFAOYSA-N
3,4&prime
,5,7-Tetrahydroxyflavone
MFCD00016938
NSC656277
NSC-407289
NSC-656277
CAS-520-18-3
ST030560
DSSTox_CID_768
DSSTox_RID_75781
DSSTox_GSID_20768
Q-100584
KAEMPFEROL ROBIGENIN
3,4',5,7-TETRAHYDRO-XY-FLAVONE
SMR000112585
Pelargidenon
Kampcetin
UNII-731P2LE49E
HSDB 7703
4det
AC1NQXP1
5,4'-Trihydroxyflavonol
Prestwick0_001098
Prestwick1_001098
Prestwick2_001098
Prestwick3_001098
D0G3TK
3,5,7-Tetrahydroxyflavone
BIDD:PXR0073
Oprea1_650954
SCHEMBL18817
BSPBio_001176
5-18-05-00251 (Beilstein Handbook Reference)
MLS000697730
MLS001055391
MLS001074884
MLS006010737
BIDD:ER0134
SPBio_003058
3,4,5,7-Tetrahydroxyflavone
Kaempferol, analytical standard
BDBM7462
BPBio1_001294
MEGxp0_001283
DTXSID7020768
Flavone,4',5,7-tetrahydroxy-
ACon1_001867
cid_5280863
CHEBI: 28499
MolPort-001-741-568
731P2LE49E
HMS1571K18
HMS2098K18
HMS2267I09
HMS3656M03
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1- benzopyran-4-one
Kaempferol, >=97.0% (HPLC)
TNP00039
ZINC3869768
Tox21_201165
Tox21_303363
AC-544
CK0011
GP7425
HSCI1_000027
LMPK12110003
LS-176
NSC407289
s2314
SBB066091
AKOS015895240
Kaempferol, >=90% (HPLC), powder
CCG-202823
CS-1273
DB01852
GS-3570
MCULE-8965218413
NCGC00016480-01
NCGC00016480-02
NCGC00016480-03
NCGC00016480-04
NCGC00016480-05
NCGC00016480-06
NCGC00016480-07
NCGC00016480-09
NCGC00091036-01
NCGC00091036-02
NCGC00164322-01
NCGC00179275-01
NCGC00179275-02
NCGC00257464-01
NCGC00258717-01
AN-15750
BC215517
BT000416
CC-29746
HE004319
HE279342
HE347988
HY-14590
KB-79581
SC-17291
AB0010534
TR-018501
AB00514046
FT-0614420
K0018
N1719
W1682
3,4',5,7-tetrahydroxy-Flavone (7CI,8CI)
C05903
J10449
W-2776
Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI)
520K183
A828886
C-18018
I06-0240
Kaempferol, primary pharmaceutical reference standard
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one
BRD-K12807006-001-05-2
2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one
A91A6666-86C8-4B33-B3EF-F74CD3CD7F47
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #
3,5,7-Trihydroxy-2-[4-hydroxy-phenyl]-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Kaempferol, United States Pharmacopeia (USP) Reference Standard
3,5,7-Trihydroxy-2-[4-hydroxy- phenyl]-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI)
3,?5,?7-?TRIHYDROXY-?2-?(4-?HYDROXYPHENYL)-?4H-?1-?BENZOPYRAN-?4-?ONE
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
Kaempeferol
3,5,7,4'-Tetrahydroxyflavone
4',5,7-trihydroxyflavonol
BG01578501
SR-01000765646
SR-01000765646-3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Kaempferol
Acacia nilotica (L.) Wild. Bark 9
Acalypha indica L. Leaf 1 , 5
Ageratum conyzoides L 22
Arachis hypogea L. Root 4
Asparagus racemosus L. Root 5
Avicennia marina Aerial 3 , 14
Boerhavia diffusa L. Leaf 3 , 14
Crocus sativus L. Petal 12 , 16
Cuscuta reflexa 5
Cyperus rotundus L Rhizome 19 , 3
Dodonaea viscosa (L.) Jacq. Leaf 9
Garcinia cowa Roxb 7
Ichnocarpus frutescens Leaf 4
Impatiens balsamina L.  Petal; Flower 1 , 3 , 4
Ipomoea aquatica Whole Plant 11 , 12
Ixora coccinea L.  Aerial 1 , 6 , 8
Jasminum graniflorum Flower bud 14
Jasminum sambac L. Leaf 13
Kleinhovia hospita L.  Leaf 1 , 2
Lagenaria siceraria (Molina) Standl.  Fruit 5 , 12
Lepidium sativum Whole Plant 6
Marsilea quadrifolia 2
Melastoma malabathricum Flower 5 , 4 , 15
Phaseolus vulgaris Seed 3 , 4
Rosa damascena Flower 17

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
165 15-hydroxyprostaglandin dehydrogenase HPGD Homo sapiens 28.1838 894
219 3-oxoacyl-acyl-carrier protein reductase Plasmodium falciparum 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 4000 10.1021/jm0600545 16722653
166 5-lipoxygenase/FLAP Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 2700 10.1021/np0605539 17378609
1 Acetylcholinesterase Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 92800 10.1016/j.ejmech.2009.09.041 19879672
33 acetylcholinesterase (Cartwright blood group) ACHE Homo sapiens 92.8 441660
220 Acid phosphatase (acpA) Francisella tularensis 1.90E+5 10.1074/jbc.M109.039511 20028980
68 activating transcription factor 6 ATF6 Homo sapiens 14.7695 1159516
69 aldehyde dehydrogenase 1 family member A1 ALDH1A1 Homo sapiens 31.6228 1030
69 aldehyde dehydrogenase 1 family member A1 ALDH1A1 Homo sapiens 39.8107 1030
2 aldo-keto reductase family 1 member B AKR1B1 Homo sapiens 10 639825
160 Aldose reductase Rattus norvegicus 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1330 10.1021/np070489a 18298080
167 Aldose reductase (AR) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 10000 10.1016/j.bmc.2011.12.033 22261024
225 alpha-Amylase Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 10.1021/jm800115x 18507367
227 Amyloid β-protein (Aβ42) 7.51E+4 23792961
56 androgen receptor Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 9700 10.1016/j.bmcl.2009.06.073 19592245
56 androgen receptor AR Homo sapiens 9.7 429119
56 androgen receptor AR Homo sapiens 10.9246 743035
56 androgen receptor AR Homo sapiens 10.9246 743036
56 androgen receptor AR Homo sapiens 13.1634 743035
56 androgen receptor AR Homo sapiens 14.6402 1259247
56 androgen receptor AR Homo sapiens 16.4265 1259243
56 androgen receptor AR Homo sapiens 19.9526 588516
56 androgen receptor AR Homo sapiens 24.2376 1259243
56 androgen receptor AR Homo sapiens 26.2643 743063
56 androgen receptor AR Homo sapiens 26.4083 743063
56 androgen receptor AR Homo sapiens 28.1838 588515
56 androgen receptor AR Homo sapiens 31.707 1259247
56 androgen receptor AR Homo sapiens 35.4813 588515
56 androgen receptor AR Homo sapiens 68.3107 743042
56 androgen receptor AR Homo sapiens 72.3584 743054
229 apical membrane antigen 1 AMA1 Plasmodium falciparum 3D7 25.1189 720542
93 arachidonate 15-lipoxygenase Oryctolagus cuniculus 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 2200 10.1021/np0605539 17378609
93 arachidonate 15-lipoxygenase ALOX15 Oryctolagus cuniculus 2.2 286229
93 arachidonate 15-lipoxygenase ALOX15 Homo sapiens 7.9433 887
93 arachidonate 15-lipoxygenase ALOX15 Homo sapiens 10 887
232 arachidonate 15-lipoxygenase, type B ALOX15B Homo sapiens 25.1189 881
168 arachidonate 5-lipoxygenase ALOX5 Homo sapiens 2.7 286228
233 Arginase 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 55000 10.1021/np400717m 24521209
24 aryl hydrocarbon receptor Homo sapiens 28 10.1016/j.bmc.2007.05.046 17544277
24 aryl hydrocarbon receptor AHR Homo sapiens 30.5133 743122
24 aryl hydrocarbon receptor AHR Homo sapiens 41.2616 743085
24 aryl hydrocarbon receptor AHR Homo sapiens 43.1011 743085
24 aryl hydrocarbon receptor AHR Homo sapiens 44.5532 743122
24 aryl hydrocarbon receptor AHR Homo sapiens 44.6684 651777
24 aryl hydrocarbon receptor AHR Homo sapiens 56.2341 651777
118 ataxin 2 ATXN2 Homo sapiens 15.8489 651635
234 ATP binding cassette subfamily C member 1 ABCC1 Homo sapiens 2.4 679336
481 ATP-binding cassette sub-family G member 2 Homo sapiens 6200 10.1016/j.bmc.2010.12.043 21354800
481 ATP-binding cassette sub-family G member 2 Homo sapiens 4700 10.1016/j.bmc.2010.12.043 21354800
1025 ATP-binding cassette, sub-family B (MDR/TAP), member 1A Abcb1a Mus musculus 6.7 150741
235 beta-secretase 1 BACE1 Homo sapiens 14.7 1115336
36 Butyrylcholine esterase Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 43100 10.1016/j.ejmech.2009.09.041 19879672
37 butyrylcholinesterase BCHE Homo sapiens 43.1 441659
7 carbonic anhydrase 1 CA1 Homo sapiens 10 1254155
8 carbonic anhydrase 12 CA12 Homo sapiens 0.1459 1254159
9 carbonic anhydrase 2 CA2 Homo sapiens 9.5257 1254156
10 carbonic anhydrase 4 CA4 Homo sapiens 10 1254157
130 carbonic anhydrase 7 CA7 Homo sapiens 0.025 1254158
99 Carbonic Anhydrase I Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >10000 26498393
100 Carbonic Anhydrase II Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 9526 26498393
101 Carbonic Anhydrase IV Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >10000 26498393
133 Carbonic Anhydrase VII Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 25 26498393
134 Carbonic Anhydrase XII Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 146 26498393
1026 carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform 1 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 9933 540297
238 cationic trypsin LOC780933 Bos taurus 105.9 214874
240 Cell division protein kinase 5 Rattus norvegicus 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 66100 10.1021/np034011s 15043421
1027 CTD small phosphatase 1 CTDSP1 Homo sapiens 9.933 540297
486 cyclin dependent kinase 6 CDK6 Homo sapiens 22 242481
486 cyclin dependent kinase 6 CDK6 Homo sapiens 22 1095229
487 Cyclin-Dependent Kinase 1 (CDK1) Marthasterias glacialis 41000 10.1021/jm049353p 15689157
241 cyclin-dependent kinase 5 Cdk5 Rattus norvegicus 66.1 400266
489 Cyclin-Dependent Kinase 5 (CDK5) Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 51000 10.1021/jm049353p 15689157
490 Cyclin-Dependent Kinase 6 (CDK6) Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 22000 10.1021/jm049353p 15689157
112 Cyclooxygenase Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >100000 10.1021/np0605539 17378609
113 Cyclooxygenase-1 (COX-1) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >100000 10.1021/np0605539 17378609
242 Cytochrome P450 1A1 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 632 10.1016/j.bmc.2010.07.020 20696580
242 Cytochrome P450 1A1 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 750 10.1016/j.bmc.2011.03.042 21482471
107 Cytochrome P450 1A2 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 716 10.1016/j.bmc.2010.07.020 20696580
243 Cytochrome P450 1B1 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 47 10.1016/j.bmc.2010.07.020 20696580
243 Cytochrome P450 1B1 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 43 10.1016/j.bmc.2011.03.042 21482471
574 Cytochrome P450 2C9 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 6000 10.1021/jm030972s 14761192
492 cytochrome P450 family 1 subfamily A member 1 CYP1A1 Homo sapiens 0.632 502474
108 cytochrome P450 family 1 subfamily A member 2 CYP1A2 Homo sapiens 0.716 502473
493 cytochrome P450 family 1 subfamily B member 1 CYP1B1 Homo sapiens 0.047 502475
79 cytochrome P450 family 19 subfamily A member 1 CYP19A1 Homo sapiens 18.4309 743083
79 cytochrome P450 family 19 subfamily A member 1 CYP19A1 Homo sapiens 48.3603 743083
244 cytochrome P450 family 2 subfamily C member 19 CYP2C19 Homo sapiens 6.3096 899
244 cytochrome P450 family 2 subfamily C member 19 CYP2C19 Homo sapiens 10 899
245 cytochrome P450 family 2 subfamily C member 9 CYP2C9 Homo sapiens 0.0013 883
245 cytochrome P450 family 2 subfamily C member 9 CYP2C9 Homo sapiens 15.8489 883
158 cytochrome P450 family 2 subfamily D member 6 CYP2D6 Homo sapiens 10 891
158 cytochrome P450 family 2 subfamily D member 6 CYP2D6 Homo sapiens 15.8489 891
114 cytochrome P450 family 3 subfamily A member 4 CYP3A4 Homo sapiens 7.9433 884
114 cytochrome P450 family 3 subfamily A member 4 CYP3A4 Homo sapiens 7.9433 885
114 cytochrome P450 family 3 subfamily A member 4 CYP3A4 Homo sapiens 15.8489 884
114 cytochrome P450 family 3 subfamily A member 4 CYP3A4 Homo sapiens 15.8489 885
246 death associated protein kinase 1 DAPK1 Homo sapiens 10 1247840
247 Death-associated protein kinase 1 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 10000 26322379
577 Dipeptidyl peptidase 4 (DDP4) Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 132000 10.1016/j.bmc.2008.04.067 18650094
495 Dipeptidyl peptidase III Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 3.29E+4 27754592
249 DNA polymerase eta POLH Homo sapiens 25.1189 588591
65 DNA polymerase iota POLI Homo sapiens 79.4328 588590
667 dual specificity tyrosine phosphorylation regulated kinase 1A Dyrk1a Rattus norvegicus 1.259 588345
253 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 20000 10.1021/jm0600545 16722653
585 Epidermal growth factor receptor Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 3 10.1021/np50089a001
1028 Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1050 10.1021/jm800054h 18533708
587 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 360 10.1021/jm800054h 18533708
57 estrogen receptor 1 ESR1 Homo sapiens 7.9433 588514
57 estrogen receptor 1 ESR1 Homo sapiens 8.9125 588514
57 estrogen receptor 1 ESR1 Homo sapiens 13.0481 1259383
57 estrogen receptor 1 ESR1 Homo sapiens 13.1634 743069
57 estrogen receptor 1 ESR1 Homo sapiens 16.5717 743078
57 estrogen receptor 1 ESR1 Homo sapiens 18.4309 743079
57 estrogen receptor 1 ESR1 Homo sapiens 21.7975 743075
57 estrogen receptor 1 ESR1 Homo sapiens 24.2376 743079
57 estrogen receptor 1 ESR1 Homo sapiens 26.2643 743075
57 estrogen receptor 1 ESR1 Homo sapiens 27.195 1259383
57 estrogen receptor 1 ESR1 Homo sapiens 27.4414 743069
57 estrogen receptor 1 ESR1 Homo sapiens 33.0402 743077
57 estrogen receptor 1 ESR1 Homo sapiens 33.246 743078
57 estrogen receptor 1 ESR1 Homo sapiens 64.4895 743091
57 estrogen receptor 1 ESR1 Homo sapiens 68.3107 743080
57 estrogen receptor 1 ESR1 Homo sapiens 21.7975 743077
49 estrogen receptor 2 ESR2 Homo sapiens 9.6491 1259377
49 estrogen receptor 2 ESR2 Homo sapiens 11.468 1259394
49 estrogen receptor 2 ESR2 Homo sapiens 13.0481 1259377
49 estrogen receptor 2 ESR2 Homo sapiens 14.089 1259394
49 estrogen receptor 2 ESR2 Homo sapiens 18.4309 1259378
49 estrogen receptor 2 ESR2 Homo sapiens 24.2376 1259378
25 estrogen related receptor alpha ESRRA Homo sapiens 9.64 748011
25 estrogen related receptor alpha ESRRA Homo sapiens 9.78466 1259401
25 estrogen related receptor alpha ESRRA Homo sapiens 27.195 1224849
1029 Estrogen-related receptor alpha Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 9640 10.1021/jm4003928 23656512
256 flap structure-specific endonuclease 1 FEN1 Homo sapiens 50.1187 588795
13 fms related tyrosine kinase 3 FLT3 Homo sapiens 2.32 730328
26 GLI family zinc finger 3 GLI3 Homo sapiens 21.6017 1259369
26 GLI family zinc finger 3 GLI3 Homo sapiens 26.0343 1259369
26 GLI family zinc finger 3 GLI3 Homo sapiens 19.9012 1259392
26 GLI family zinc finger 3 GLI3 Homo sapiens 21.6017 1259392
1030 glucosidase, alpha, acid Gaa Rattus norvegicus 59.54 1095890
73 glucosylceramidase beta GBA Homo sapiens 11.2202 2101
73 glucosylceramidase beta GBA Homo sapiens 35.4813 2101
15 glycogen synthase kinase 3 beta GSK3B Homo sapiens 11.59 434954
128 Glycogen Synthase Kinase-3, beta Rattus norvegicus 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 3500 10.1021/jm049353p 15689157
128 Glycogen Synthase Kinase-3, beta Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 11590 434954
260 Glyoxalase I Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 20600 10.1016/j.bmc.2008.01.031 18258440
260 Glyoxalase I GLO1 Homo sapiens 20.6 381802
58 heat shock protein family B (small) member 1 HSPB1 Homo sapiens 20.8625 743210
27 histone deacetylase 9 HDAC9 Homo sapiens 16.4265 1259364
27 histone deacetylase 9 HDAC9 Homo sapiens 21.6017 1259364
27 histone deacetylase 9 HDAC9 Homo sapiens 14.6402 1259388
27 histone deacetylase 9 HDAC9 Homo sapiens 20.0058 1259388
92 histone H2AX LOC100757539 Cricetulus griseus 56.4638 1224845
92 histone H2AX LOC100757539 Cricetulus griseus 68.0311 1224845
92 histone H2AX LOC100757539 Cricetulus griseus 68.0311 1224896
265 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 64700 7699704
265 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 97800 7699704
1031 hydroxysteroid 17-beta dehydrogenase 1 HSD17B1 Homo sapiens 1.05 406995
603 hydroxysteroid 17-beta dehydrogenase 2 HSD17B2 Homo sapiens 0.36 406997
82 hypoxia inducible factor 1 subunit alpha HIF1A Homo sapiens 1.5849 914
82 hypoxia inducible factor 1 subunit alpha HIF1A Homo sapiens 1.5849 915
44 inositol monophosphatase 1 Impa1 Rattus norvegicus 11.2202 1457
28 lamin A/C LMNA Homo sapiens 3.5481 1487
115 lysine methyltransferase 2A KMT2A Homo sapiens 14.1254 1768
115 lysine methyltransferase 2A KMT2A Homo sapiens 35.4813 1768
115 lysine methyltransferase 2A KMT2A Homo sapiens 39.8107 1766
272 Matrix metalloproteinase-1 (cd-MMP-1) 1.35E+3
272 Matrix metalloproteinase-1 (cd-MMP-1) 3.92E+3
116 menin 1 MEN1 Homo sapiens 14.1254 1768
116 menin 1 MEN1 Homo sapiens 35.4813 1768
116 menin 1 MEN1 Homo sapiens 39.8107 1766
16 microtubule associated protein tau MAPT Homo sapiens 12.5893 1460
274 Mitogen-activated protein kinase 10 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1.91E+4 10.1002/cbic.201000487 21108268
275 Mitogen-activated protein kinase 14 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1.84E+4 10.1002/cbic.201000487 21108268
277 Multidrug resistance protein 1 (MRP1) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 2400 10.1021/jm900194w 19725578
277 Multidrug resistance protein 1 (MRP1) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 2400 11306701
513 NADPH oxidase 4 Homo sapiens 1200 10.1021/jm1004368 20731357
670 Neuraminidase 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 42200 10.1016/j.bmcl.2014.07.010 25096296
670 Neuraminidase 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 85200 10.1016/j.bmcl.2014.07.010 25096296
279 neuraminidase 2 NEU2 Homo sapiens 230 466938
29 nuclear factor kappa B subunit 1 NFKB1 Homo sapiens 61.4337 1159509
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 8.4127 720636
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 15.3553 720636
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 21.6899 651741
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 29.8493 651741
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 32.7752 743202
89 nuclear receptor subfamily 1 group H member 4 NR1H4 Homo sapiens 29.4691 743217
89 nuclear receptor subfamily 1 group H member 4 NR1H4 Homo sapiens 39.8107 588526
83 nuclear receptor subfamily 1 group I member 2 NR1I2 Homo sapiens 31.6228 720659
83 nuclear receptor subfamily 1 group I member 2 NR1I2 Homo sapiens 44.6684 720659
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 27.195 1224893
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 36.7744 1224839
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 41.2616 1224838
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 41.2616 1224893
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 68.3107 1224838
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 68.3107 1224839
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 17.7828 588533
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 21.7975 720692
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 37.0994 720692
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 44.6684 588533
18 pancreatic lipase PNLIP Sus scrofa 70 1204217
444 Pancreatic triacylglycerol lipase Sus scrofa 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >70000 10.1016/j.bmcl.2015.04.045 25935644
444 Pancreatic triacylglycerol lipase Sus scrofa 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >100000 26227773
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 28.1838 588534
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 35.4813 588534
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 0.0141 588536
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 12.5893 588536
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 15.4314 743094
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 33.0649 743094
514 P-glycoprotein 1 (Pgp/MDR1) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 6761 10.1016/j.ejmech.2011.06.008 21723648
1032 P-glycoprotein 1 and 3 (MDR1a/MDR1b) Mus musculus 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 6700 11140738
284 PIM-1 Kinase (PIM1) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1300 10.1158/1535-7163.MCT-06-0397 17218638
124 potassium voltage-gated channel subfamily H member 2 KCNH2 Homo sapiens 0.0022 588834
635 Prolyl endopeptidase Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >200000 10.1016/j.bmc.2008.04.067 18650094
635 Prolyl endopeptidase PREP Homo sapiens 200 365674
151 prostaglandin-endoperoxide synthase 1 PTGS1 Homo sapiens 100 286231
152 prostaglandin-endoperoxide synthase 2 PTGS2 Homo sapiens 100 286230
287 Protein E6 Human papillomavirus type 16 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >20000 10.1016/j.bmcl.2011.12.145 22300659
530 Rac GTPase activating protein 1 RACGAP1 Homo sapiens 44.49 624330
71 RAR related orphan receptor C RORC Homo sapiens 74.978 651802
50 RAR-related orphan receptor gamma Rorc Mus musculus 13.0481 1159523
50 RAR-related orphan receptor gamma Rorc Mus musculus 16.4265 1159521
50 RAR-related orphan receptor gamma Rorc Mus musculus 21.6017 1159521
50 RAR-related orphan receptor gamma Rorc Mus musculus 21.6017 1159523
289 Receptor-type tyrosine-protein kinase FLT3 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 2320 10.1016/j.bmcl.2013.01.049 23411073
51 retinoic acid receptor alpha RARA Homo sapiens 2.7195 1159553
51 retinoic acid receptor alpha RARA Homo sapiens 6.53952 1159555
51 retinoic acid receptor alpha RARA Homo sapiens 7.09832 1159555
51 retinoic acid receptor alpha RARA Homo sapiens 7.6646 1159552
51 retinoic acid receptor alpha RARA Homo sapiens 14.6402 1159552
51 retinoic acid receptor alpha RARA Homo sapiens 18.4309 1159553
54 retinoid X receptor alpha RXRA Homo sapiens 22.3872 588544
54 retinoid X receptor alpha RXRA Homo sapiens 27.8206 1159531
54 retinoid X receptor alpha RXRA Homo sapiens 34.5467 1159531
20 Serine/threonine-protein kinase Aurora-B Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 4.03E+3 10.1111/cbdd.12445 25298094
294 Serine/threonine-protein kinase PIM 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1288 10.1016/j.bmc.2007.06.025 17637507
520 Sialidase Clostridium perfringens 8000 10.1016/j.bmc.2009.08.036 19729316
295 Sialidase 2 Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 230000 10.1016/j.bmc.2009.12.062 20097567
47 thyroid hormone receptor beta Thrb Rattus norvegicus 11.6291 743066
47 thyroid hormone receptor beta Thrb Rattus norvegicus 46.2962 743065
47 thyroid hormone receptor beta Thrb Rattus norvegicus 46.2962 743067
47 thyroid hormone receptor beta Thrb Rattus norvegicus 60.882 743067
47 thyroid hormone receptor beta Thrb Rattus norvegicus 68.3107 743065
209 Trypsin Bos taurus 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 105900 10.1021/jm970245v 9406602
81 tumor protein p53 TP53 Homo sapiens 3.9811 924
81 tumor protein p53 TP53 Homo sapiens 5.0119 902
81 tumor protein p53 TP53 Homo sapiens 6.8311 651631
81 tumor protein p53 TP53 Homo sapiens 7.9433 924
81 tumor protein p53 TP53 Homo sapiens 10 902
78 Tyrosinase Agaricus bisporus >100000 10.1016/j.bmc.2009.06.057 19615910
78 Tyrosinase Agaricus bisporus 171400 10.1016/j.bmcl.2010.09.082 21050756
67 tyrosyl-DNA phosphodiesterase 1 TDP1 Homo sapiens 20.5962 686978
67 tyrosyl-DNA phosphodiesterase 1 TDP1 Homo sapiens 21.136 686978
67 tyrosyl-DNA phosphodiesterase 1 TDP1 Homo sapiens 23.715 686979
126 ubiquitin specific peptidase 1 USP1 Homo sapiens 39.8107 504865
302 Xanthine oxidase Homo sapiens 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 1060 10.1021/np970237h 9461655
1033 X-linked inhibitor of apoptosis protein (XIAP) 1H1M,2C1Z,3QWH,4DET,4REL,5AUX,5AV2,5AV3 >100000 10.1016/j.bmc.2010.10.046 21087868

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
252159240Acorn PharmaTech Product ListSource URLSource DetailACN-034769Source Record URL
163614236ApexBio TechnologySource URLSource DetailN1719Source Record URL
126622142ChemMolSource URLSource Detail30107328Source Record URL
126653796ChemMolSource URLSource Detail44005262Source Record URL
126670855ChemMolSource URLSource Detail49409504Source Record URL
135697800ChemMolSource URLSource Detail97900287Source Record URL
341136575ClearsynthSource URLSource DetailCS-T-30258Source Record URL
329747094Sigma-AldrichSource URLSource Detail00550580_SIALSource Record URL
329750215Sigma-AldrichSource URLSource Detail1354900_USPSource Record URL
57651711Sigma-AldrichSource URLSource Detail60010_SIGMASource Record URL
329770498Sigma-AldrichSource URLSource Detail96353_SIALSource Record URL
24896195Sigma-AldrichSource URLSource DetailK0133_SIGMASource Record URL
341833912OChemSource URLSource Detail3750Source Record URL
340471995Ark Pharma Scientific LimitedSource URLSource DetailN-1028Source Record URL
322073293Pi ChemicalsSource URLSource DetailPI-14733Source Record URL
29204306R&D ChemicalsSource URLSource Detail1124Source Record URL
347706835abcr GmbHSource URLSource DetailAB354300Source Record URL
342528444Wubei-BiochemSource URLSource DetailWB022283SUSource Record URL
186022163Aurum Pharmatech LLCSource URLSource DetailW-2776Source Record URL
252372645AHH Chemical co.,ltdSource URLSource DetailMT-16286Source Record URL
252950387MculeSource URLSource DetailMCULE-8965218413Source Record URL
348354462AbMole BioscienceSource URLSource DetailM4368Source Record URL
131317148Amadis ChemicalSource URLSource DetailA828886Source Record URL
254761151Boc SciencesSource URLSource Detail520-18-3Source Record URL
81041045ISpharmSource URLSource DetailI06-0240Source Record URL
321912542AcadechemSource URLSource DetailACDS-028764Source Record URL
162172989AK Scientific, Inc. (AKSCI)Source URLSource Detail67554Source Record URL
277309488AK Scientific, Inc. (AKSCI)Source URLSource DetailJ10449Source Record URL
162190269AK Scientific, Inc. (AKSCI)Source URLSource DetailW1682Source Record URL
274951667ChemFacesSource URLSource DetailCFN98838Source Record URL
310118996Aurora Fine Chemicals LLCSource URLSource DetailA17.891.279Source Record URL
290042155Aurora Fine Chemicals LLCSource URLSource DetailK01.563.956Source Record URL
223386239Assembly Blocks Pvt. Ltd.Source URLSource DetailAB0010534Source Record URL
3569277701717 CheMall CorporationSource URLSource DetailBG01578501Source Record URL
3629436051717 CheMall CorporationSource URLSource DetailBG04627434Source Record URL
3597395151717 CheMall CorporationSource URLSource DetailBG06583694Source Record URL
3608983441717 CheMall CorporationSource URLSource DetailBG07711011Source Record URL
3608983871717 CheMall CorporationSource URLSource DetailBG07711054Source Record URL
310275597Glentham Life Sciences Ltd.Source URLSource DetailGP7425Source Record URL
318124384Key Organics/BIONETSource URLSource DetailGS-3570Source Record URL
374172255AA BLOCKSSource URLSource DetailAA0039ISSource Record URL
188468643Angene ChemicalSource URLSource DetailAGN-PC-088NKMSource Record URL
315445291Phion LtdSource URLSource Detail83486185Source Record URL
251911851AvaChem ScientificSource URLSource Detail1244Source Record URL
251914928AvaChem ScientificSource URLSource Detail520-18-3Source Record URL
163687831EMD MilliporeSource URLSource Detail420345Source Record URL
164799573Finetech Industry LimitedSource URLSource DetailFT-0614420Source Record URL
318252611Chem-Space.com DatabaseSource URLSource DetailCSC000028725Source Record URL
163686127AbaChemSceneSource URLSource DetailCS-1273Source Record URL
88784553MolPortSource URLSource DetailMolPort-001-741-568Source Record URL
319462822eNovation ChemicalsSource URLSource DetailD488285Source Record URL
347913099SelleckchemSource URLSource DetailS2314Source Record URL
252306029AEchem Scientific Corporation, USASource URLSource DetailAE1-006328Source Record URL
318366569CambridgeChemSource URLSource DetailN10590Source Record URL
329970577CambridgeChemSource URLSource DetailP0222Source Record URL
329972063CambridgeChemSource URLSource Detailwkq-00496Source Record URL
87571955TCI (Tokyo Chemical Industry)Source URLSource DetailK0018Source Record URL
143438567TimTecSource URLSource DetailSBB066091Source Record URL
124532149TimTecSource URLSource DetailST030560Source Record URL
354741222ParchemSource URLSource Detail39085Source Record URL
204938321TractusSource URLSource DetailTR-018501Source Record URL
257081357ZINCSource URLSource DetailZINC3869768Source Record URL
252157393Tocris BioscienceSource URLSource Detail3603Source Record URL
251963178Nanjing KaimuboSource URLSource DetailKB-79581Source Record URL
136340259Adooq BioScienceSource URLSource DetailKaempferolSource Record URL
85087128MP BiomedicalsSource URLSource Detail155143Source Record URL
56369123MP BiomedicalsSource URLSource Detail201074Source Record URL
252215633Race ChemicalSource URLSource DetailRV022504263Source Record URL
26759017CalbiochemSource URLSource Detail420345Source Record URL
211535656TripleBondSource URLSource DetailCK0011Source Record URL
198991914AlsachimSource URLSource Detail1852Source Record URL
251885554labseekerSource URLSource DetailSC-17291Source Record URL
163620802MedChemexpress MCESource URLSource DetailHY-14590Source Record URL
252406457MolepediaSource URLSource DetailM90012989PSource Record URL
92717592Hangzhou APIChem TechnologySource URLSource DetailAC-544Source Record URL
57357898NovoSeekSource URLSource Detail5280863Source Record URL
322059309ChemShuttleSource URLSource Detail141536Source Record URL
255345170BiosynthSource URLSource DetailQ-100584Source Record URL
350090041DC ChemicalsSource URLSource DetailDCS-014Source Record URL
349096000Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0614146Source Record URL
160965079Chembase.cnSource URLSource Detail1622Source Record URL
312689180BiocoreSource URLSource DetailBIE025231Source Record URL
196111536BoerchemSource URLSource DetailBC215517Source Record URL
366185399AmbinterSource URLSource DetailAmb18511400Source Record URL
340516437LGC StandardsSource URLSource DetailLGCFOR1542.00Source Record URL
340521070LGC StandardsSource URLSource DetailMM1542.00Source Record URL
346584370LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00008740Source Record URL
7888555SMIDSource URLSource DetailKMPSource Record URL
312694914TargetMolSource URLSource DetailT2177Source Record URL
355039983MuseChemSource URLSource DetailI003885Source Record URL
354301472iChemical Technology USA IncSource URLSource DetailEBD2131199Source Record URL
223672305AN PharmaTechSource URLSource DetailAN-15750Source Record URL
374030445Combi-BlocksSource URLSource DetailQA-0803Source Record URL
113854128ABI ChemSource URLSource DetailAC1NQXP1Source Record URL
319553029AbovChem LLCSource URLSource DetailHY-14590Source Record URL
318242248Yuhao ChemicalSource URLSource DetailLT6379Source Record URL
152034659AKos Consulting & SolutionsSource URLSource DetailAKOS015895240Source Record URL