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Compile Data Set for Download or QSAR

Found 934 hits with Last Name = 'hill' and Initial = 'md'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123490
PNG
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
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0.0420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Thrombin (unknown origin)


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123504
PNG
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)
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0.100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Thrombin (unknown origin)


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123496
PNG
(CHEMBL143138 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
Show InChI InChI=1S/C21H25N7O2/c1-14-11-26-20(24-10-8-17-5-3-4-9-23-17)21(30)28(14)13-19(29)25-12-16-6-7-18(22)27-15(16)2/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)
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0.270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Thrombin (unknown origin)


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Thrombin (unknown origin)


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123500
PNG
(CHEMBL143139 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O
Show InChI InChI=1S/C24H30N6O2/c1-16-12-27-22(28-15-24(3,4)19-8-6-5-7-9-19)23(32)30(16)14-21(31)26-13-18-10-11-20(25)29-17(18)2/h5-12H,13-15H2,1-4H3,(H2,25,29)(H,26,31)(H,27,28)
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Thrombin (unknown origin)


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130216
PNG
(CHEMBL3632874)
Show SMILES [H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1ccc(F)cc1)[C@@H]2C(C)C |r|
Show InChI InChI=1/C26H31FN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20?,21-,22-,23+,24-/s2
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130256
PNG
(CHEMBL3632875)
Show SMILES [H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1ccc(Cl)cc1)[C@@H]2C(C)C |r|
Show InChI InChI=1/C26H31ClN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20?,21-,22-,23+,24-/s2
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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8.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM50130307
PNG
(CHEMBL3633035)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1cc(Cl)cc(Cl)c1)C(=O)Nc1cccc(c1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C23H15Cl3F5N3OS/c1-13-21(23(35)32-18-3-2-4-20(12-18)36(27,28,29,30)31)33-34(19-10-16(25)9-17(26)11-19)22(13)14-5-7-15(24)8-6-14/h2-12H,1H3,(H,32,35)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse brain membrane CB1 receptor after 60 mins by liquid scintillation counting analysis


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130296
PNG
(CHEMBL3632876)
Show SMILES [H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1ccc(OC)cc1)[C@@H]2C(C)C |r|
Show InChI InChI=1/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21?,22-,23-,24+,25-/s2
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50400862
PNG
(CHEMBL2205015)
Show SMILES COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1cccnc1 |r|
Show InChI InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28?,29-/m0/s1
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FKBP12 (unknown origin)-mediated rotamase activity by spectrophotometric analysis


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM50130306
PNG
(CHEMBL3633034)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1cc(Cl)cc(Cl)c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H15Cl3F3N3O/c1-13-21(23(34)31-19-4-2-3-15(9-19)24(28,29)30)32-33(20-11-17(26)10-18(27)12-20)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3,(H,31,34)
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27n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse brain membrane CB1 receptor after 60 mins by liquid scintillation counting analysis


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211195
PNG
(CHEMBL3944506)
Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130213
PNG
(CHEMBL3632871)
Show SMILES Cl.[H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1ccc(F)cc1)C2=O |r|
Show InChI InChI=1/C23H23FN4O2.ClH/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26;/h3-10,17-20H,1-2,11-12H2,(H3,25,26);1H/t17?,18-,19-,20-;/s2
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57n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric ...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130215
PNG
(CHEMBL3632873)
Show SMILES [H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1ccccc1)[C@@H]2C(C)C |r|
Show InChI InChI=1/C26H32N4O/c1-16(2)23-21-20-9-6-14-29(20)24(18-10-12-19(13-11-18)25(27)28)22(21)26(31)30(23)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,20-24H,6,9,14-15H2,1-2H3,(H3,27,28)/t20?,21-,22-,23+,24-/s2
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65n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using S-2238 as substrate assessed as release of p-nitroaniline preincubated for 240 secs followed by substrate addition...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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92n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from rat hippocampal alpha7 nAChR measured after 2 hrs by TopCount scintillation counting method


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130211
PNG
(CHEMBL3632869)
Show SMILES Cl.[H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1ccccc1)C2=O |r|
Show InChI InChI=1/C23H24N4O2.ClH/c24-21(25)16-10-8-15(9-11-16)20-19-18(17-7-4-12-26(17)20)22(28)27(23(19)29)13-14-5-2-1-3-6-14;/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H3,24,25);1H/t17?,18-,19-,20-;/s2
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270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric ...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130212
PNG
(CHEMBL3632870)
Show SMILES Cl.[H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1cccc(F)c1)C2=O |r|
Show InChI InChI=1/C23H23FN4O2.ClH/c24-16-4-1-3-13(11-16)12-28-22(29)18-17-5-2-10-27(17)20(19(18)23(28)30)14-6-8-15(9-7-14)21(25)26;/h1,3-4,6-9,11,17-20H,2,5,10,12H2,(H3,25,26);1H/t17?,18-,19-,20-;/s2
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360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric ...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50130214
PNG
(CHEMBL3632872)
Show SMILES Cl.[H][C@]12C3CCCN3[C@@H](c3ccc(cc3)C(N)=N)[C@@]1([H])C(=O)N(Cc1cc(F)cc(F)c1)C2=O |r|
Show InChI InChI=1/C23H22F2N4O2.ClH/c24-15-8-12(9-16(25)10-15)11-29-22(30)18-17-2-1-7-28(17)20(19(18)23(29)31)13-3-5-14(6-4-13)21(26)27;/h3-6,8-10,17-20H,1-2,7,11H2,(H3,26,27);1H/t17?,18-,19-,20-;/s2
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590n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Thrombin using H-D-Phe-Pip-Arg-paranitroanilide/methylsulfonyl-D-Leu-Gly-Arg-paranitroanilide as substrate by spectrophotometric ...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50130309
PNG
(CHEMBL3633037)
Show SMILES [Cl-].C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(cc1)C(F)(F)F)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H26Cl2F4N3.ClH/c1-34(2,16-17-4-7-19(26)14-22(17)27)13-3-12-32-24-15-20(28)8-11-23(24)33-21-9-5-18(6-10-21)25(29,30)31;/h4-11,14-15,32-33H,3,12-13,16H2,1-2H3;1H/q+1;/p-1
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2.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi Trypanothione reductase by photometric assay


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50130310
PNG
(CHEMBL3633038)
Show SMILES [Cl-].C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(cc1)S(F)(F)(F)(F)F)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H26Cl2F6N3S.ClH/c1-35(2,16-17-4-5-18(25)14-22(17)26)13-3-12-33-24-15-19(27)6-11-23(24)34-20-7-9-21(10-8-20)36(28,29,30,31)32;/h4-11,14-15,33-34H,3,12-13,16H2,1-2H3;1H/q+1;/p-1
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2.80E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi Trypanothione reductase by photometric assay


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50130308
PNG
(CHEMBL3633036)
Show SMILES [Cl-].CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C28H35Cl2FN3.ClH/c1-28(2,3)21-8-12-24(13-9-21)33-26-14-11-23(31)18-27(26)32-15-6-16-34(4,5)19-20-7-10-22(29)17-25(20)30;/h7-14,17-18,32-33H,6,15-16,19H2,1-5H3;1H/q+1;/p-1
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8.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi Trypanothione reductase by photometric assay


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Sus scrofa)
BDBM50082127
PNG
(3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...)
Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F
Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2
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6.30E+6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of pig brain GABA aminotransferase by Dixon/Cornish-Bowden plot analysis in presence of GABA


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Sus scrofa)
BDBM50073151
PNG
(4-(ammoniomethyl)-2,6-difluorobenzenolate | 4-Amin...)
Show SMILES NCc1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C7H7F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H,3,10H2
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1.10E+7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of pig brain GABA aminotransferase by Dixon/Cornish-Bowden plot analysis in presence of GABA


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060440
PNG
(3-[3-(4-Benzyl-piperazin-1-yl)-propyl]-5-[1,2,4]tr...)
Show SMILES C(CN1CCN(Cc2ccccc2)CC1)Cc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C24H28N6/c1-2-5-20(6-3-1)17-29-13-11-28(12-14-29)10-4-7-21-16-25-24-9-8-22(15-23(21)24)30-18-26-27-19-30/h1-3,5-6,8-9,15-16,18-19,25H,4,7,10-14,17H2
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n/an/a 0.140n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5HT-1D receptor expressed in CHO cells


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50065419
PNG
(3-[3-(4-Benzyl-piperidin-1-yl)-propyl]-5-[1,2,4]tr...)
Show SMILES C(CN1CCC(Cc2ccccc2)CC1)Cc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C25H29N5/c1-2-5-20(6-3-1)15-21-10-13-29(14-11-21)12-4-7-22-17-26-25-9-8-23(16-24(22)25)30-18-27-28-19-30/h1-3,5-6,8-9,16-19,21,26H,4,7,10-15H2
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5HT-1D receptor expressed in CHO cells


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50130304
PNG
(CHEMBL3632865)
Show SMILES CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N |r|
Show InChI InChI=1/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9+,10+/s2
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human plasma DPP-4 using Gly-Pro-4-methylcoumaryl-7-amide as substrate assessed as formation of 7-amino-4-methylcoumarin after 2 hrs by...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50130302
PNG
(CHEMBL3632867)
Show SMILES CC[C@@H](C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N |r|
Show InChI InChI=1/C11H17F2N3O/c1-3-7(2)9(15)10(17)16-6-11(12,13)4-8(16)5-14/h7-9H,3-4,6,15H2,1-2H3/t7-,8+,9+/s2
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human plasma DPP-4 using Gly-Pro-4-methylcoumaryl-7-amide as substrate assessed as formation of 7-amino-4-methylcoumarin after 2 hrs by...


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50065417
PNG
(3-[3-(4-Benzyl-4-fluoro-piperidin-1-yl)-propyl]-5-...)
Show SMILES FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1
Show InChI InChI=1S/C25H28FN5/c26-25(16-20-5-2-1-3-6-20)10-13-30(14-11-25)12-4-7-21-17-27-24-9-8-22(15-23(21)24)31-18-28-29-19-31/h1-3,5-6,8-9,15,17-19,27H,4,7,10-14,16H2
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5HT-1D receptor expressed in CHO cells


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331334
PNG
(5,11-Bis[4-(2H3)methyl-1-methyl-1H-1,2,3-triazol-5...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ncc21)-c1c(C)nnn1C |r|
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331340
PNG
(2-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)C(C)(C)O |r|
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331340
PNG
(2-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)C(C)(C)O |r|
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331344
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-11-(morpholin-4...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CCOCC1 |r|
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331345
PNG
(1-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CC(O)C1 |r|
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331346
PNG
(1-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CCC(C)(O)CC1 |r|
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331205
PNG
(10-Chloro-5-(dimethyl-1H-1,2,3-triazol-5-yl)-13-me...)
Show SMILES COc1ncc(Cl)c2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C |r|
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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331207
PNG
(10-Chloro-5-(dimethyl-1H-1,2,3-triazol-5-yl)-N,N-d...)
Show SMILES CN(C)c1ncc(Cl)c2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C |r|
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Bristol-Myers Squibb Company

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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331209
PNG
(10-Chloro-5-(dimethyl-1H-1,2,3-triazol-5-yl)-13-et...)
Show SMILES CCOc1ncc(Cl)c2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C |r|
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Bristol-Myers Squibb Company

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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331211
PNG
(5-(Dimethyl-1,2-oxazol-4-yl)-10-methanesulfonyl-13...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)noc1C)S(C)(=O)=O |r|
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Bristol-Myers Squibb Company

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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331212
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-10-methanesulfo...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O |r|
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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331214
PNG
(5-(Dimethyl-1,2-oxazol-4-yl)-8-[(S)-(2-fluoropheny...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccccc3F)c3cc(cnc3c12)-c1c(C)noc1C)S(C)(=O)=O |r|
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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331215
PNG
(5-(Dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluoropheny...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccc(F)cc3)c3cc(cnc3c12)-c1c(C)noc1C)S(C)(=O)=O |r|
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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331216
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-(2-fluor...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccccc3F)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O |r|
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Bristol-Myers Squibb Company

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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331216
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-(2-fluor...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccccc3F)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O |r|
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Bristol-Myers Squibb Company

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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331218
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-(4-fluor...)
Show SMILES COc1ncc(c2n([C@@H](C3CCOCC3)c3ccc(F)cc3)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O |r|
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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain BRD4


(Homo sapiens (Human))
BDBM331219
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-13-ethoxy-10-me...)
Show SMILES CCOc1ncc(c2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O |r|
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Bristol-Myers Squibb Company

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US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
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