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Compile Data Set for Download or QSAR

Found 773 hits with Last Name = 'huang' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302828
PNG
(2-(4-(4-(butylcarbamoyl)-2-(2,4-dichlorophenylsulf...)
Show SMILES CCCCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PGD2-induced CRTH2 receptor internalization of CD16 negative granulocytes in human whole blood by flow cytometry


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/m0/s1
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53 -41.5n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11232
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C |r|
Show InChI InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
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58 -41.3n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50302828
PNG
(2-(4-(4-(butylcarbamoyl)-2-(2,4-dichlorophenylsulf...)
Show SMILES CCCCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
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148n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP receptor in human platelets assessed as inhibition of PGD2-induced cAMP production by competitive ELISA


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11231
PNG
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1
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660 -35.3n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11230
PNG
(AG7088 analogue 2d | CHEMBL277716 | N-[(benzyloxy)...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C33H42N4O7/c1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24/h5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t25-,26+,27-,29-/m0/s1
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2.26E+3 -32.2n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11229
PNG
(AG7088 analogue 2a | CHEMBL20636 | N-[(5-methyliso...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C |r|
Show InChI InChI=1S/C30H38FN5O7/c1-5-42-25(37)11-10-22(16-20-12-13-32-27(20)38)33-28(39)23(15-19-6-8-21(31)9-7-19)34-30(41)26(17(2)3)35-29(40)24-14-18(4)43-36-24/h6-11,14,17,20,22-23,26H,5,12-13,15-16H2,1-4H3,(H,32,38)(H,33,39)(H,34,41)(H,35,40)/b11-10+/t20-,22+,23-,26-/m0/s1
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>1.00E+4>-28.5n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50302828
PNG
(2-(4-(4-(butylcarbamoyl)-2-(2,4-dichlorophenylsulf...)
Show SMILES CCCCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
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4.40E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of EP4 expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP production


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50302828
PNG
(2-(4-(4-(butylcarbamoyl)-2-(2,4-dichlorophenylsulf...)
Show SMILES CCCCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
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4.40E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of EP2 expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP production


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317549
PNG
(3-(3-(3-(2,4- difluorophenyl)ureido)-4- (diisobuty...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1ccc(F)cc1F)C(CC(O)=O)C(F)(F)F
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9624188 (2017)


BindingDB Entry DOI: 10.7270/Q2GF0WKT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50401097
PNG
(CHEMBL2204469)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CRTH2 receptor


J Med Chem 55: 5088-109 (2012)


Article DOI: 10.1021/jm300007n
BindingDB Entry DOI: 10.7270/Q2S75HH0
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50006915
PNG
(CHEMBL3236929)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C24H19F3N2O3/c1-14-18(19-10-17(25)6-7-21(19)29(14)13-23(31)32)9-15-5-8-22(30)28(11-15)12-16-3-2-4-20(26)24(16)27/h2-8,10-11H,9,12-13H2,1H3,(H,31,32)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50401116
PNG
(CHEMBL2204474)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3cc(F)c(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H17F4N3O3/c1-12-16(17-7-14(24)2-4-21(17)29(12)11-23(32)33)8-15-3-5-22(31)30(28-15)10-13-6-19(26)20(27)9-18(13)25/h2-7,9H,8,10-11H2,1H3,(H,32,33)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method


J Med Chem 55: 5088-109 (2012)


Article DOI: 10.1021/jm300007n
BindingDB Entry DOI: 10.7270/Q2S75HH0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23508
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CCN(CC)C(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CC)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C22H32N4O5S/c1-4-7-14-23-18-8-10-19(11-9-18)32(30,31)17-22(20(27)24-29)12-15-26(16-13-22)21(28)25(5-2)6-3/h8-11,23,29H,5-6,12-17H2,1-3H3,(H,24,27)
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n/an/a<1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50006823
PNG
(CHEMBL3236950)
Show SMILES Cc1c(-c2cn(CCCC(F)(F)F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(O)=O |(20.58,-56.23,;19.11,-56.7,;17.87,-55.8,;17.87,-54.26,;19.21,-53.49,;19.21,-51.95,;20.54,-51.18,;21.88,-51.96,;23.21,-51.19,;24.55,-51.96,;25.88,-51.19,;24.55,-53.5,;26.03,-52.36,;17.87,-51.18,;17.87,-49.64,;16.54,-51.96,;15.21,-51.19,;13.88,-51.96,;13.89,-53.5,;15.22,-54.26,;16.54,-53.49,;16.62,-56.71,;15.12,-56.39,;14.1,-57.53,;12.59,-57.21,;14.57,-58.99,;16.07,-59.3,;17.09,-58.17,;18.63,-58.17,;19.54,-59.42,;21.07,-59.26,;21.7,-57.85,;21.98,-60.5,)|
Show InChI InChI=1S/C24H20F4N2O3/c1-14-22(18-11-15(25)7-8-20(18)30(14)13-21(31)32)19-12-29(10-4-9-24(26,27)28)23(33)17-6-3-2-5-16(17)19/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,31,32)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317558
PNG
(US9624188, 49 | racemic)
Show SMILES CC(C)CN(C1CCCCC1)c1ccc(cc1NC(=O)Nc1ccc(C)cc1)C(C)CC(O)=O
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9624188 (2017)


BindingDB Entry DOI: 10.7270/Q2GF0WKT
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144614
PNG
(US8969586, 1 | US9598436, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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n/an/a 1.10n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144614
PNG
(US8969586, 1 | US9598436, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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UniChem
US Patent
n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9598436 (2017)


BindingDB Entry DOI: 10.7270/Q22809N7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50006830
PNG
(CHEMBL3236948)
Show SMILES CC(C)n1cc(-c2c(C)n(CC(O)=O)c3ccc(F)cc23)c2ccccc2c1=O |(57.2,-40.02,;55.86,-39.25,;55.86,-37.71,;54.53,-40.02,;54.52,-41.56,;53.19,-42.33,;53.19,-43.87,;54.43,-44.77,;55.89,-44.3,;53.95,-46.24,;54.86,-47.48,;56.39,-47.32,;57.02,-45.92,;57.29,-48.57,;52.41,-46.24,;51.39,-47.37,;49.89,-47.06,;49.41,-45.59,;47.9,-45.27,;50.44,-44.45,;51.94,-44.77,;51.86,-41.56,;50.54,-42.33,;49.21,-41.57,;49.2,-40.03,;50.53,-39.26,;51.86,-40.03,;53.19,-39.25,;53.19,-37.71,)|
Show InChI InChI=1S/C23H21FN2O3/c1-13(2)25-11-19(16-6-4-5-7-17(16)23(25)29)22-14(3)26(12-21(27)28)20-9-8-15(24)10-18(20)22/h4-11,13H,12H2,1-3H3,(H,27,28)
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CRTH2 receptor-mediated chemotaxis in human basophils


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50401097
PNG
(CHEMBL2204469)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CRTH2 receptor-mediated chemotaxis in human basophils


J Med Chem 55: 5088-109 (2012)


Article DOI: 10.1021/jm300007n
BindingDB Entry DOI: 10.7270/Q2S75HH0
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140958
PNG
(US8916553, 198)
Show SMILES Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1OCC(F)(F)F
Show InChI InChI=1S/C15H15F3N2O3S/c1-10-7-11(20-24(2,21)22)3-4-12(10)13-8-19-6-5-14(13)23-9-15(16,17)18/h3-8,20H,9H2,1-2H3
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US Patent
n/an/a 1.40n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50006830
PNG
(CHEMBL3236948)
Show SMILES CC(C)n1cc(-c2c(C)n(CC(O)=O)c3ccc(F)cc23)c2ccccc2c1=O |(57.2,-40.02,;55.86,-39.25,;55.86,-37.71,;54.53,-40.02,;54.52,-41.56,;53.19,-42.33,;53.19,-43.87,;54.43,-44.77,;55.89,-44.3,;53.95,-46.24,;54.86,-47.48,;56.39,-47.32,;57.02,-45.92,;57.29,-48.57,;52.41,-46.24,;51.39,-47.37,;49.89,-47.06,;49.41,-45.59,;47.9,-45.27,;50.44,-44.45,;51.94,-44.77,;51.86,-41.56,;50.54,-42.33,;49.21,-41.57,;49.2,-40.03,;50.53,-39.26,;51.86,-40.03,;53.19,-39.25,;53.19,-37.71,)|
Show InChI InChI=1S/C23H21FN2O3/c1-13(2)25-11-19(16-6-4-5-7-17(16)23(25)29)22-14(3)26(12-21(27)28)20-9-8-15(24)10-18(20)22/h4-11,13H,12H2,1-3H3,(H,27,28)
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CRTH2 receptor


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23502
PNG
(beta-sulfonyl hydroxamate analogue, 7 | tert-butyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
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n/an/a 1.60n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM29923
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 34)
Show SMILES CCN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C26H25Cl2FN8/c1-2-36-7-5-20(6-8-36)37-15-19(34-35-37)14-31-18-9-21-25(33-17-3-4-24(29)22(27)10-17)16(12-30)13-32-26(21)23(28)11-18/h3-4,9-11,13,15,20,31H,2,5-8,14H2,1H3,(H,32,33)
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.009
BindingDB Entry DOI: 10.7270/Q2HT2MN8
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50213951
PNG
(3-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCCN(C1)C(=O)c1ccccc1C)C(=O)NO |w:15.15|
Show InChI InChI=1S/C25H28N2O6S/c1-3-4-16-33-20-10-12-21(13-11-20)34(31,32)18-25(24(29)26-30)14-7-15-27(17-25)23(28)22-9-6-5-8-19(22)2/h5-6,8-13,30H,7,14-18H2,1-2H3,(H,26,29)
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE by FRET assay


Bioorg Med Chem Lett 17: 4333-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.022
BindingDB Entry DOI: 10.7270/Q2CN73K3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM21922
PNG
(8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[(2H...)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4nnn[nH]4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C18H11Cl2FN8/c19-13-4-10(1-2-15(13)21)25-17-9(6-22)7-24-18-12(17)3-11(5-14(18)20)23-8-16-26-28-29-27-16/h1-5,7,23H,8H2,(H,24,25)(H,26,27,28,29)
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n/an/a 2n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues was detected by an ELISA. IC50 calculati...


J Med Chem 50: 4728-45 (2007)


Article DOI: 10.1021/jm070436q
BindingDB Entry DOI: 10.7270/Q2891441
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM29910
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 21)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(Cc5ccccn5)nn4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C25H17Cl2FN8/c26-21-8-16(4-5-23(21)28)33-24-15(10-29)11-32-25-20(24)7-18(9-22(25)27)31-12-19-14-36(35-34-19)13-17-3-1-2-6-30-17/h1-9,11,14,31H,12-13H2,(H,32,33)
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Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.009
BindingDB Entry DOI: 10.7270/Q2HT2MN8
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50401108
PNG
(CHEMBL2205148)
Show SMILES Cc1c(-c2nn(CCOc3ccc(Cl)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(O)=O |(7.71,-8.01,;6.17,-8.01,;5.26,-6.75,;6.03,-5.43,;7.57,-5.44,;8.35,-4.11,;9.89,-4.11,;10.65,-5.45,;12.19,-5.46,;12.96,-6.8,;12.18,-8.12,;12.94,-9.46,;14.48,-9.46,;15.25,-10.8,;15.26,-8.13,;14.49,-6.79,;7.58,-2.77,;8.36,-1.44,;6.04,-2.76,;5.27,-1.43,;3.73,-1.43,;2.96,-2.77,;3.73,-4.1,;5.27,-4.1,;3.78,-7.23,;2.45,-6.47,;1.12,-7.24,;-.22,-6.47,;1.12,-8.79,;2.45,-9.56,;3.78,-8.79,;5.26,-9.26,;5.73,-10.73,;4.7,-11.87,;3.19,-11.56,;5.18,-13.34,)|
Show InChI InChI=1S/C27H21Cl2N3O4/c1-16-25(22-14-18(29)8-11-23(22)31(16)15-24(33)34)26-20-4-2-3-5-21(20)27(35)32(30-26)12-13-36-19-9-6-17(28)7-10-19/h2-11,14H,12-13,15H2,1H3,(H,33,34)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method


J Med Chem 55: 5088-109 (2012)


Article DOI: 10.1021/jm300007n
BindingDB Entry DOI: 10.7270/Q2S75HH0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23506
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C20H29N3O6S2/c1-4-5-12-21-17-6-8-18(9-7-17)30(26,27)15-20(19(24)22-25)10-13-23(14-11-20)31(28,29)16(2)3/h6-9,16,21,25H,10-15H2,1-3H3,(H,22,24)
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Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23501
PNG
(BMCL193445 Compound 2d | beta-sulfonyl hydroxamate...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H30N2O7S/c1-5-6-15-30-17-7-9-18(10-8-17)32(28,29)16-22(19(25)23-27)11-13-24(14-12-22)20(26)31-21(2,3)4/h7-10,27H,11-16H2,1-4H3,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Macaca fascicularis)
BDBM50156282
PNG
(CHEMBL3780847)
Show SMILES [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@@]1(C)C2CC=C1c1cccnc1 |r,c:22,t:3|
Show InChI InChI=1/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21?,22?,23-,24+/s2
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 in cynomolgus monkey using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of...


ACS Med Chem Lett 7: 40-5 (2016)


BindingDB Entry DOI: 10.7270/Q2TH8PK5
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302822
PNG
(2-(4-(2-(2,4-dichlorophenylsulfonamido)-4-(ethylca...)
Show SMILES CCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C23H19Cl2FN2O6S/c1-2-27-23(31)14-4-7-20(34-19-6-3-13(9-17(19)26)10-22(29)30)18(11-14)28-35(32,33)21-8-5-15(24)12-16(21)25/h3-9,11-12,28H,2,10H2,1H3,(H,27,31)(H,29,30)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302823
PNG
(2-(4-(2-(2,4-dichlorophenylsulfonamido)-4-(ethylca...)
Show SMILES CCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2OCC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C25H24Cl2N2O7S/c1-3-28-25(32)16-6-9-20(36-21-8-5-15(12-24(30)31)11-22(21)35-4-2)19(13-16)29-37(33,34)23-10-7-17(26)14-18(23)27/h5-11,13-14,29H,3-4,12H2,1-2H3,(H,28,32)(H,30,31)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302824
PNG
(2-(4-(2-(2,4-dichlorophenylsulfonamido)-4-(ethylca...)
Show SMILES CCNC(=O)c1ccc(Oc2c(OC)cc(CC(O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C25H24Cl2N2O8S/c1-4-28-25(32)15-5-7-19(18(12-15)29-38(33,34)22-8-6-16(26)13-17(22)27)37-24-20(35-2)9-14(11-23(30)31)10-21(24)36-3/h5-10,12-13,29H,4,11H2,1-3H3,(H,28,32)(H,30,31)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302827
PNG
(2-(4-(2-(2,4-dichlorophenylsulfonamido)-4-(propylc...)
Show SMILES CCCNC(=O)c1ccc(Oc2ccc(CC(O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C25H24Cl2N2O7S/c1-3-10-28-25(32)16-5-8-20(36-21-7-4-15(12-24(30)31)11-22(21)35-2)19(13-16)29-37(33,34)23-9-6-17(26)14-18(23)27/h4-9,11,13-14,29H,3,10,12H2,1-2H3,(H,28,32)(H,30,31)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302830
PNG
(2-(4-(2-(2,4-dichlorophenylsulfonamido)-4-(isoprop...)
Show SMILES COc1cc(CC(O)=O)ccc1Oc1ccc(cc1NS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)C
Show InChI InChI=1S/C25H24Cl2N2O7S/c1-14(2)28-25(32)16-5-8-20(36-21-7-4-15(11-24(30)31)10-22(21)35-3)19(12-16)29-37(33,34)23-9-6-17(26)13-18(23)27/h4-10,12-14,29H,11H2,1-3H3,(H,28,32)(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50006891
PNG
(CHEMBL3236958)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)n2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18F3N3O3/c1-13-18(19-9-16(25)3-6-21(19)28(13)12-23(31)32)10-17-4-7-22(30)29(27-17)11-14-8-15(24)2-5-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50401097
PNG
(CHEMBL2204469)
Show SMILES Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Macaca fascicularis)
BDBM50391846
PNG
(CHEMBL2147041 | US9133160, 31)
Show SMILES Cc1ccncc1-c1cccc2n(CC(F)(F)F)cnc12
Show InChI InChI=1S/C15H12F3N3/c1-10-5-6-19-7-12(10)11-3-2-4-13-14(11)20-9-21(13)8-15(16,17)18/h2-7,9H,8H2,1H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 in cynomolgus monkey adrenal microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity a...


ACS Med Chem Lett 7: 40-5 (2016)


BindingDB Entry DOI: 10.7270/Q2TH8PK5
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50156232
PNG
(CHEMBL3782020)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1ccccn1
Show InChI InChI=1S/C18H14N4/c1-13-8-10-19-11-15(13)14-5-4-6-17-16(14)12-21-22(17)18-7-2-3-9-20-18/h2-12H,1H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity...


ACS Med Chem Lett 7: 40-5 (2016)


BindingDB Entry DOI: 10.7270/Q2TH8PK5
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140963
PNG
(US8916553, 225)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C1CC1
Show InChI InChI=1S/C16H18N2O3S/c1-21-16-9-12(18-22(2,19)20)5-6-14(16)15-10-17-8-7-13(15)11-3-4-11/h5-11,18H,3-4H2,1-2H3
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n/an/a 2.10n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM29922
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 33)
Show SMILES CN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C25H23Cl2FN8/c1-35-6-4-19(5-7-35)36-14-18(33-34-36)13-30-17-8-20-24(32-16-2-3-23(28)21(26)9-16)15(11-29)12-31-25(20)22(27)10-17/h2-3,8-10,12,14,19,30H,4-7,13H2,1H3,(H,31,32)
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n/an/a 2.20n/an/an/an/an/an/a



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.009
BindingDB Entry DOI: 10.7270/Q2HT2MN8
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23512
PNG
((3S)-4-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}-N...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C17H23N3O4S2/c1-4-5-10-18-13-6-8-14(9-7-13)26(23,24)20-11-12-25-17(2,3)15(20)16(21)19-22/h6-9,15,18,22H,10-12H2,1-3H3,(H,19,21)/t15-/m0/s1
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n/an/a 2.30n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23511
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C21H29N3O5S/c1-4-5-12-22-17-6-8-18(9-7-17)30(28,29)15-21(20(26)23-27)10-13-24(14-11-21)19(25)16(2)3/h6-9,16,22,27H,10-15H2,1-3H3,(H,23,26)
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n/an/a 2.30n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 2.40n/an/an/an/an/a25



Wyeth Research



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23509
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)c1ccccc1C)C(=O)NO
Show InChI InChI=1S/C25H29N3O5S/c1-3-4-15-26-20-9-11-21(12-10-20)34(32,33)18-25(24(30)27-31)13-16-28(17-14-25)23(29)22-8-6-5-7-19(22)2/h5-12,26,31H,13-18H2,1-2H3,(H,27,30)
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n/an/a 2.5n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140959
PNG
(US8916553, 217)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C
Show InChI InChI=1S/C14H16N2O3S/c1-10-6-7-15-9-13(10)12-5-4-11(8-14(12)19-2)16-20(3,17)18/h4-9,16H,1-3H3
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n/an/a 2.5n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140936
PNG
(US8916553, 147)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(OC)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C23H20N2O4S/c1-28-18-8-10-19(11-9-18)30(26,27)25-17-7-12-21(23(13-17)29-2)22-15-24-14-16-5-3-4-6-20(16)22/h3-15,25H,1-2H3
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n/an/a 2.70n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140934
PNG
(US8916553, 143)
Show SMILES COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C22H18N2O3S/c1-27-22-13-17(24-28(25,26)18-8-3-2-4-9-18)11-12-20(22)21-15-23-14-16-7-5-6-10-19(16)21/h2-15,24H,1H3
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n/an/a 2.90n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50302802
PNG
(2-(3-chloro-5-(2-(4-chlorophenylsulfonamido)-4-(et...)
Show SMILES CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(O)=O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C23H20Cl2N2O6S/c1-2-26-23(30)15-3-8-21(33-18-10-14(11-22(28)29)9-17(25)13-18)20(12-15)27-34(31,32)19-6-4-16(24)5-7-19/h3-10,12-13,27H,2,11H2,1H3,(H,26,30)(H,28,29)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting


Bioorg Med Chem Lett 19: 6419-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.052
BindingDB Entry DOI: 10.7270/Q25Q4X20
More data for this
Ligand-Target Pair
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