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Compile Data Set for Download or QSAR

Found 140 hits with Last Name = 'roberts' and Initial = 'dg'   
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))
BDBM50280255
PNG
(7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-propionyl)...)
Show SMILES COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C23H36N4O6/c1-32-22(30)23(31,33-2)19(12-6-7-13-24)26-20(28)18-11-8-14-27(18)21(29)17(25)15-16-9-4-3-5-10-16/h3-5,9-10,17-19,31H,6-8,11-15,24-25H2,1-2H3,(H,26,28)/t17-,18+,19?,23?/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Overall Inhibitory constant of the compound against thrombin was determined


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of thrombin catalytic activity


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107463
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50039010
PNG
((S)-2-[(S)-2-(4-Guanidino-butyrylamino)-3-phenyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
Show InChI InChI=1S/C32H49N7O4S/c1-21(2)18-25(29(42)38-24(19-22-10-5-3-6-11-22)28(41)31-35-16-17-44-31)39-30(43)26(20-23-12-7-4-8-13-23)37-27(40)14-9-15-36-32(33)34/h4,7-8,12-13,16-17,21-22,24-26,28,41H,3,5-6,9-11,14-15,18-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)(H4,33,34,36)/t24-,25-,26-,28+/m0/s1
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22n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for thrombin was reported


J Med Chem 37: 2122-4 (1994)


BindingDB Entry DOI: 10.7270/Q2FQ9VPM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50287156
PNG
(2-Benzyl-1H-indole-5-carboxamidine | CHEMBL287401)
Show SMILES NC(=N)c1ccc2[nH]c(Cc3ccccc3)cc2c1
Show InChI InChI=1S/C16H15N3/c17-16(18)12-6-7-15-13(9-12)10-14(19-15)8-11-4-2-1-3-5-11/h1-7,9-10,19H,8H2,(H3,17,18)
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260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of human alpha-thrombin catalytic activity


Bioorg Med Chem Lett 6: 1339-1344 (1996)


Article DOI: 10.1016/0960-894X(96)00229-6
BindingDB Entry DOI: 10.7270/Q2TM7B2Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Competitive kinetic for thrombin inhibition Ki was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Trypsin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0450n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Trypsin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.230n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Plasmin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit tissue-type plasminogen activator (t-PA) was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of thrombin was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 4.60n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Coagulation factor X was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro activity against trypsin was determined


J Med Chem 37: 2122-4 (1994)


BindingDB Entry DOI: 10.7270/Q2FQ9VPM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro activity against thrombin was determined


J Med Chem 37: 2122-4 (1994)


BindingDB Entry DOI: 10.7270/Q2FQ9VPM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120233
PNG
(CHEMBL321268 | {2-[2-(4-Guanidino-butyrylamino)-3-...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(C)O)c1ccccc1
Show InChI InChI=1S/C27H35N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h3-5,7-8,10-13,16,20,22-23,35H,6,9,14-15H2,1-2H3,(H7,28,29,30,31,32,33,36,37,38)
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n/an/a 8.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107461
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35)/t24-,25+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107445
PNG
((S)-4-((S)-2-{[((S)-1-Carbamimidoyl-piperidine-3-c...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C27H36N6O6S/c1-39-24(34)15-23(31-40(37,38)22-11-10-18-6-2-3-7-19(18)14-22)26(36)33-13-5-9-21(33)16-30-25(35)20-8-4-12-32(17-20)27(28)29/h2-3,6-7,10-11,14,20-21,23,31H,4-5,8-9,12-13,15-17H2,1H3,(H3,28,29)(H,30,35)/t20-,21-,23-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107455
PNG
(4-Carbamimidoyl-N-{(S)-1-[(S)-3-hydroxy-2-(naphtha...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29N5O5S/c27-24(28)18-7-9-19(10-8-18)25(33)29-15-21-6-3-13-31(21)26(34)23(16-32)30-37(35,36)22-12-11-17-4-1-2-5-20(17)14-22/h1-2,4-5,7-12,14,21,23,30,32H,3,6,13,15-16H2,(H3,27,28)(H,29,33)/t21-,23-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120228
PNG
(CHEMBL111195 | Cyclohexyl-{2-[2-(4-guanidino-butyr...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(C)O)C1CCCCC1
Show InChI InChI=1S/C27H41N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h10-13,16,18,20,22-23,35H,3-9,14-15H2,1-2H3,(H7,28,29,30,31,32,33,36,37,38)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Coagulation factor X was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rt after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120227
PNG
(2-[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl)...)
Show SMILES CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(CO)c1ccccc1
Show InChI InChI=1S/C26H35N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h2-4,6-7,9-12,16,20-21,23,34-35H,5,8,13-15H2,1H3,(H7,27,28,29,30,31,32,36,37,38)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120231
PNG
(CHEMBL419202 | N-(1-Cyclohexyl-2-hydroxy-ethyl)-2-...)
Show SMILES CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(CO)C1CCCCC1
Show InChI InChI=1S/C26H41N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h9-12,16,18,20-21,23,34-35H,2-8,13-15H2,1H3,(H7,27,28,29,30,31,32,36,37,38)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Plasmin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50280255
PNG
(7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-propionyl)...)
Show SMILES COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C23H36N4O6/c1-32-22(30)23(31,33-2)19(12-6-7-13-24)26-20(28)18-11-8-14-27(18)21(29)17(25)15-16-9-4-3-5-10-16/h3-5,9-10,17-19,31H,6-8,11-15,24-25H2,1-2H3,(H,26,28)/t17-,18+,19?,23?/m1/s1
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107446
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES NC(=N)N1CCCC(C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19?,20-,22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Tissue-type plasminogen activator (t-PA) was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rat after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120229
PNG
((S)-2-[(S)-2-(4-Guanidino-butyrylamino)-3-(4-nitro...)
Show SMILES CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)Cc1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(15-19-7-4-3-5-8-19)31-26(38)24(18(2)35)33-25(37)22(32-23(36)9-6-14-30-27(28)29)16-20-10-12-21(13-11-20)34(39)40/h3-5,7-8,10-13,17-18,22,24,35H,6,9,14-16H2,1-2H3,(H7,28,29,30,31,32,33,36,37,38)
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n/an/a 43n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107463
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50280252
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C20H30N6O3/c21-16(12-14-6-2-1-3-7-14)19(29)26-11-5-9-17(26)18(28)25-15(13-27)8-4-10-24-20(22)23/h1-3,6-7,13,15-17H,4-5,8-12,21H2,(H,25,28)(H4,22,23,24)/t15-,16+,17-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107442
PNG
(6-Guanidino-hexanoic acid {(S)-1-[(S)-3-hydroxy-2-...)
Show SMILES NC(=N)NCCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H36N6O5S/c26-25(27)28-13-5-1-2-10-23(33)29-16-20-9-6-14-31(20)24(34)22(17-32)30-37(35,36)21-12-11-18-7-3-4-8-19(18)15-21/h3-4,7-8,11-12,15,20,22,30,32H,1-2,5-6,9-10,13-14,16-17H2,(H,29,33)(H4,26,27,28)/t20-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120232
PNG
(CHEMBL327093 | Cyclohexyl-{2-[2-(4-guanidino-butyr...)
Show SMILES CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C1CCCCC1)C(O)=O
Show InChI InChI=1S/C26H39N7O8/c1-15(34)21(24(37)32-22(25(38)39)17-6-3-2-4-7-17)31-23(36)19(30-20(35)8-5-13-29-26(27)28)14-16-9-11-18(12-10-16)33(40)41/h9-12,15,17,19,21-22,34H,2-8,13-14H2,1H3,(H8,27,28,29,30,31,32,35,36,37,38,39)
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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107473
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(=N)NO
Show InChI InChI=1S/C22H34N6O5S/c1-34(32,33)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)24-15-17-9-12-27(13-10-17)22(23)25-31/h2-4,6-7,17-19,26,31H,5,8-15H2,1H3,(H2,23,25)(H,24,29)/t18-,19+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120224
PNG
((S)-2-[(S)-2-(4-Guanidino-butyrylamino)-3-(4-nitro...)
Show SMILES CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C26H35N7O6/c1-16(19-7-4-3-5-8-19)30-25(37)23(17(2)34)32-24(36)21(31-22(35)9-6-14-29-26(27)28)15-18-10-12-20(13-11-18)33(38)39/h3-5,7-8,10-13,16-17,21,23,34H,6,9,14-15H2,1-2H3,(H7,27,28,29,30,31,32,35,36,37)
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n/an/a 72n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107434
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C25H34N6O4S/c1-17(29-36(34,35)22-11-10-18-6-2-3-7-19(18)14-22)24(33)31-13-5-9-21(31)15-28-23(32)20-8-4-12-30(16-20)25(26)27/h2-3,6-7,10-11,14,17,20-21,29H,4-5,8-9,12-13,15-16H2,1H3,(H3,26,27)(H,28,32)/t17-,20-,21-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107453
PNG
(5-Guanidino-pentanoic acid {(S)-1-[(S)-3-hydroxy-2...)
Show SMILES NC(=N)NCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H34N6O5S/c25-24(26)27-12-4-3-9-22(32)28-15-19-8-5-13-30(19)23(33)21(16-31)29-36(34,35)20-11-10-17-6-1-2-7-18(17)14-20/h1-2,6-7,10-11,14,19,21,29,31H,3-5,8-9,12-13,15-16H2,(H,28,32)(H4,25,26,27)/t19-,21-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107449
PNG
(1-Carbamimidoyl-piperidine-4-carboxylic acid {(S)-...)
Show SMILES NC(=N)N1CCC(CC1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-12-9-18(10-13-30)23(33)28-15-20-6-3-11-31(20)24(34)22(16-32)29-37(35,36)21-8-7-17-4-1-2-5-19(17)14-21/h1-2,4-5,7-8,14,18,20,22,29,32H,3,6,9-13,15-16H2,(H3,26,27)(H,28,33)/t20-,22-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50039010
PNG
((S)-2-[(S)-2-(4-Guanidino-butyrylamino)-3-phenyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
Show InChI InChI=1S/C32H49N7O4S/c1-21(2)18-25(29(42)38-24(19-22-10-5-3-6-11-22)28(41)31-35-16-17-44-31)39-30(43)26(20-23-12-7-4-8-13-23)37-27(40)14-9-15-36-32(33)34/h4,7-8,12-13,16-17,21-22,24-26,28,41H,3,5-6,9-11,14-15,18-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)(H4,33,34,36)/t24-,25-,26-,28+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro activity against thrombin was determined


J Med Chem 37: 2122-4 (1994)


BindingDB Entry DOI: 10.7270/Q2FQ9VPM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107447
PNG
(2-(1-Carbamimidoyl-piperidin-4-yl)-N-{(S)-1-[(S)-3...)
Show SMILES NC(=N)N1CCC(CC(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C26H36N6O5S/c27-26(28)31-12-9-18(10-13-31)14-24(34)29-16-21-6-3-11-32(21)25(35)23(17-33)30-38(36,37)22-8-7-19-4-1-2-5-20(19)15-22/h1-2,4-5,7-8,15,18,21,23,30,33H,3,6,9-14,16-17H2,(H3,27,28)(H,29,34)/t21-,23-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217400
PNG
(CHEMBL160602)
Show SMILES Clc1ccc(CNC(=O)CCCC(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1Cl
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2


Bioorg Med Chem Lett 9: 663-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Z60R82
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro activity against plasmid was determined


J Med Chem 37: 2122-4 (1994)


BindingDB Entry DOI: 10.7270/Q2FQ9VPM
More data for this
Ligand-Target Pair
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