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403 molecules are shown

Wt: 405.4
BDBM50034371
Wt: 414.5
BDBM50044629
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Wt: 325.7
BDBM50071374
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Wt: 391.7
BDBM50071375
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Wt: 274.1
BDBM50073187
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Wt: 397.4
BDBM50081642
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Wt: 555.5
BDBM50063995
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Wt: 561.6
BDBM50054507
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Wt: 537.5
BDBM50113934
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Wt: 565.6
BDBM50113845
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Wt: 523.3
BDBM50125977
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Wt: 428.4
BDBM50093791
Wt: 377.3
BDBM50111218
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<<  First   |  Previous   |  Displayed 391 to 403 (of 403 total )

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 48 hits for monomerid = 50034371,50044629,50071374,50071375,50073187,50081642,50063995,50054507,50113934,50113845,50125977,50093791,50111218   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1 |r|
Show InChI InChI=1/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/s2
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1 |r|
Show InChI InChI=1/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/s2
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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9.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...


J Med Chem 59: 1818-29 (2016)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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9.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071375
PNG
(CHEMBL3410223)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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20n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071374
PNG
(BASIMGLURANT | Basimglurant | RG-7090 | RO-4917523)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
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36n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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2.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluo...


J Med Chem 59: 1818-29 (2016)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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2.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50054507
PNG
(CHEMBL3323077)
Show SMILES CCOC(=O)c1cncc(c1)[C@]1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1 |r|
Show InChI InChI=1/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32+/s2
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n/an/a 2.52E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG by MK-499 displacement binding analysis


ACS Med Chem Lett 5: 748-53 (2014)


Article DOI: 10.1021/ml500028c
More data for this
Ligand-Target Pair
Somatostatin receptor 3


(MOUSE)
BDBM50054507
PNG
(CHEMBL3323077)
Show SMILES CCOC(=O)c1cncc(c1)[C@]1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1 |r|
Show InChI InChI=1/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32+/s2
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n/an/a 8.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis


ACS Med Chem Lett 5: 748-53 (2014)


Article DOI: 10.1021/ml500028c
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50054507
PNG
(CHEMBL3323077)
Show SMILES CCOC(=O)c1cncc(c1)[C@]1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1 |r|
Show InChI InChI=1/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32+/s2
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis


ACS Med Chem Lett 5: 748-53 (2014)


Article DOI: 10.1021/ml500028c
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50063995
PNG
(BEDAQUILINE | Bedaquiline | CHEBI:72292 | TMC207)
Show SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |r|
Show InChI InChI=1/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/s2
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n/an/a 0.200n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem 23: 742-52 (2015)


Article DOI: 10.1016/j.bmc.2014.12.060
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071374
PNG
(BASIMGLURANT | Basimglurant | RG-7090 | RO-4917523)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
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n/an/a 7n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071375
PNG
(CHEMBL3410223)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50071374
PNG
(BASIMGLURANT | Basimglurant | RG-7090 | RO-4917523)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
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n/an/a 7.10E+3n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50071375
PNG
(CHEMBL3410223)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50073187
PNG
(CHEMBL1673059)
Show SMILES NC(=O)C1CCN(CC1)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C11H13Cl2N3O/c12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17/h5-7H,1-4H2,(H2,14,17)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 1717-35 (2015)


Article DOI: 10.1021/jm501436m
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073187
PNG
(CHEMBL1673059)
Show SMILES NC(=O)C1CCN(CC1)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C11H13Cl2N3O/c12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17/h5-7H,1-4H2,(H2,14,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 1717-35 (2015)


Article DOI: 10.1021/jm501436m
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 116n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 1.96E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 1.91E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1 |r|
Show InChI InChI=1/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/s2
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n/an/a 4.80E+3n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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n/an/a 510n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 7021-56 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 7021-56 (2015)

More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of mouse CD38


J Med Chem 58: 7021-56 (2015)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50113934
PNG
(CHEMBL3605116)
Show InChI InChI=1S/C27H28FN5O6/c28-18-12-29-19-2-4-22(38-14-23(35)36)33-24(19)17(18)5-6-27-9-7-26(8-10-27,15-39-27)30-11-16-1-3-20-25(31-16)32-21(34)13-37-20/h1-4,12,30H,5-11,13-15H2,(H,35,36)(H,31,32,34)
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in MK499 competitive binding


Bioorg Med Chem Lett 25: 3630-5 (2015)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50113845
PNG
(CHEMBL3605125)
Show InChI InChI=1S/C30H36FN5O5/c1-28(2,38)13-14-39-25-6-4-22-26(36-25)20(21(31)16-32-22)7-8-30-11-9-29(10-12-30,18-41-30)33-15-19-3-5-23-27(34-19)35-24(37)17-40-23/h3-6,16,33,38H,7-15,17-18H2,1-2H3,(H,34,35,37)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in MK499 competitive binding


Bioorg Med Chem Lett 25: 3630-5 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a 3.17E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a 2.49E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a 1.99E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a 1.57E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50054507
PNG
(CHEMBL3323077)
Show SMILES CCOC(=O)c1cncc(c1)[C@]1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1 |r|
Show InChI InChI=1/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32+/s2
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n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer


ACS Med Chem Lett 5: 748-53 (2014)


Article DOI: 10.1021/ml500028c
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50044629
PNG
(CHEMBL2407174)
Show SMILES CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(CC)c2ncccc32)CC1
Show InChI InChI=1S/C23H34N4O3/c1-3-27-20(28)16-23(19-6-5-11-24-21(19)27)9-14-25(15-10-23)17-18-7-12-26(13-8-18)22(29)30-4-2/h5-6,11,18H,3-4,7-10,12-17H2,1-2H3
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n/an/a 2.89E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem Lett 24: 3189-93 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.085
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 1.41E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel by patch-clamp assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 98n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 45n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ACC1 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...


J Med Chem 59: 1818-29 (2016)

More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 27n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 33n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
More data for this
Ligand-Target Pair