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Compile Data Set for Download or QSAR

Found 562 hits with Last Name = 'hecker' and Initial = 'lr'   
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))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14065
PNG
((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1
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0.00550 -66.9 21n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14127
PNG
(2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(cc2s1)C(N)=O
Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1
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0.00700n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14076
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H39N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h5-6,11,14,17,19-20,22,30H,2-4,7-10,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19-,20-,22+/m0/s1
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0.0180 -63.8 5.30n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14066
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H34FN7O3S/c1-32-21(16-17-10-12-18(29)13-11-17)27(39)36-15-5-8-22(36)25(38)34-20(7-4-14-33-28(30)31)24(37)26-35-19-6-2-3-9-23(19)40-26/h2-3,6,9-13,20-22,32H,4-5,7-8,14-16H2,1H3,(H,34,38)(H4,30,31,33)/t20?,21-,22+/m1/s1
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0.120 -58.9 15n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14123
PNG
((2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzoth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(OC)cc2s1
Show InChI InChI=1S/C29H37N7O4S/c1-32-22(16-18-8-4-3-5-9-18)28(39)36-15-7-11-23(36)26(38)34-21(10-6-14-33-29(30)31)25(37)27-35-20-13-12-19(40-2)17-24(20)41-27/h3-5,8-9,12-13,17,21-23,32H,6-7,10-11,14-16H2,1-2H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
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0.140n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14125
PNG
((2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C28H34FN7O3S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-28(30)31)24(37)26-35-19-12-11-18(29)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H4,30,31,33)/t20?,21-,22+/m1/s1
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0.150n/a 7.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14068
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H41N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h5-6,11,14,18,20-22,31H,2-4,7-10,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1
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0.180 -57.9 48n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228853
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin.


J Med Chem 39: 3039-43 (1996)


Article DOI: 10.1021/jm9603274
BindingDB Entry DOI: 10.7270/Q24B3208
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14071
PNG
((2S)-1-(2-amino-2-benzylpropanoyl)-N-[1-(1,3-benzo...)
Show SMILES CC(N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-28(31,17-18-9-3-2-4-10-18)26(38)35-16-8-13-21(35)24(37)33-20(12-7-15-32-27(29)30)23(36)25-34-19-11-5-6-14-22(19)39-25/h2-6,9-11,14,20-21H,7-8,12-13,15-17,31H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,28?/m0/s1
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0.200 -57.6 3.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14063
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1
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0.200 -57.6 29n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14124
PNG
((2S)-N-[5-carbamimidamido-1-(6-hydroxy-1,3-benzoth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C28H35N7O4S/c1-31-21(15-17-7-3-2-4-8-17)27(39)35-14-6-10-22(35)25(38)33-20(9-5-13-32-28(29)30)24(37)26-34-19-12-11-18(36)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,31,36H,5-6,9-10,13-15H2,1H3,(H,33,38)(H4,29,30,32)/t20?,21-,22+/m1/s1
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0.230n/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14127
PNG
(2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(cc2s1)C(N)=O
Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14065
PNG
((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14086
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-8-7-14-23(36)26(38)34-21(13-9-16-33-29(30)31)25(37)27-35-20-12-5-6-15-24(20)40-27/h2-6,10-12,15,21-23,32H,7-9,13-14,16-18H2,1H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
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0.340n/a 38n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14072
PNG
(2-ketobenzothiazole 12 | 2-{[(2R)-1-[(2S)-2-{[1-(1...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H41N7O5S/c30-29(31)32-14-6-11-20(25(39)27-35-19-10-4-5-13-23(19)42-27)34-26(40)22-12-7-15-36(22)28(41)21(33-17-24(37)38)16-18-8-2-1-3-9-18/h4-5,10,13,18,20-22,33H,1-3,6-9,11-12,14-17H2,(H,34,40)(H,37,38)(H4,30,31,32)/t20?,21-,22+/m1/s1
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0.360 -56.1 29n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14126
PNG
((2S)-N-{5-carbamimidamido-1-[6-(hydroxymethyl)-1,3...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1
Show InChI InChI=1S/C29H37N7O4S/c1-32-22(15-18-7-3-2-4-8-18)28(40)36-14-6-10-23(36)26(39)34-21(9-5-13-33-29(30)31)25(38)27-35-20-12-11-19(17-37)16-24(20)41-27/h2-4,7-8,11-12,16,21-23,32,37H,5-6,9-10,13-15,17H2,1H3,(H,34,39)(H4,30,31,33)/t21?,22-,23+/m1/s1
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0.370n/a 7n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14075
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)c1ccccc1
Show InChI InChI=1S/C27H33N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h2-6,9-11,14,19-20,22,30H,7-8,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19?,20-,22+/m0/s1
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0.460 -55.4 34n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14122
PNG
((2S)-N-(5-carbamimidamido-1-oxo-1-{3-thia-5-azatri...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc3ccccc3c2s1
Show InChI InChI=1S/C32H37N7O3S/c1-35-25(19-20-9-3-2-4-10-20)31(42)39-18-8-14-26(39)29(41)37-23(13-7-17-36-32(33)34)27(40)30-38-24-16-15-21-11-5-6-12-22(21)28(24)43-30/h2-6,9-12,15-16,23,25-26,35H,7-8,13-14,17-19H2,1H3,(H,37,41)(H4,33,34,36)/t23?,25-,26+/m1/s1
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0.580n/a 60n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14139
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C31H35N7O6S2/c32-31(33)34-16-6-12-22(27(40)29-36-21-11-3-4-14-25(21)45-29)35-28(41)24-13-7-17-38(24)30(42)23(18-39)37-46(43,44)26-15-5-9-19-8-1-2-10-20(19)26/h1-5,8-11,14-15,22-24,37,39H,6-7,12-13,16-18H2,(H,35,41)(H4,32,33,34)/t22-,23-,24-/m0/s1
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0.780n/a 110n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50146284
PNG
(Biphenyl-2-carboxylic acid [3-chloro-4-((S)-3,4,11...)
Show SMILES Clc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1C[C@H]2COCCN2Cc2ccccc12
Show InChI InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)/t25-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor


Bioorg Med Chem Lett 14: 2747-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.083
BindingDB Entry DOI: 10.7270/Q2QN679W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14092
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbam...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C32H34N6O3S/c1-35-25(18-20-9-3-2-4-10-20)32(41)38-16-8-14-26(38)30(40)36-24(19-21-11-7-12-22(17-21)29(33)34)28(39)31-37-23-13-5-6-15-27(23)42-31/h2-7,9-13,15,17,24-26,35H,8,14,16,18-19H2,1H3,(H3,33,34)(H,36,40)/t24-,25+,26-/m0/s1
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0.990n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50288457
PNG
(CHEMBL317974 | macrocyclic tripeptide motif)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CNC(=O)\C=C/[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C1=O)NC=O
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27-,28+,29+/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine trypsin


Bioorg Med Chem Lett 6: 2947-2952 (1996)


Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14074
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H36N6O3S/c34-33(35)36-19-9-16-26(30(41)32-38-25-15-7-8-18-28(25)43-32)37-31(42)27-17-10-20-39(27)29(40)21-24(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-8,11-15,18,24,26-27H,9-10,16-17,19-21H2,(H,37,42)(H4,34,35,36)/t26?,27-/m0/s1
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1.10 -53.2 11n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14076
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H39N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h5-6,11,14,17,19-20,22,30H,2-4,7-10,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19-,20-,22+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14117
PNG
((2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-y...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O3S/c1-27-18(15-16-7-3-2-4-8-16)23(34)31-13-6-10-19(31)21(33)30-17(9-5-11-29-24(25)26)20(32)22-28-12-14-35-22/h2-4,7-8,12,14,17-19,27H,5-6,9-11,13,15H2,1H3,(H,30,33)(H4,25,26,29)/t17?,18-,19+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14128
PNG
(2-ketobenzothiazole 68 | methyl 2-(5-carbamimidami...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(cc2s1)C(=O)OC
Show InChI InChI=1S/C30H37N7O5S/c1-33-22(16-18-8-4-3-5-9-18)28(40)37-15-7-11-23(37)26(39)35-21(10-6-14-34-30(31)32)25(38)27-36-20-13-12-19(29(41)42-2)17-24(20)43-27/h3-5,8-9,12-13,17,21-23,33H,6-7,10-11,14-16H2,1-2H3,(H,35,39)(H4,31,32,34)/t21?,22-,23+/m1/s1
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1.30n/a 38n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14137
PNG
(2-ketobenzothiazole 75 | methyl (3S)-4-[(2S)-2-{[(...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C31H45N7O6S/c1-4-10-19(11-5-2)27(41)36-22(18-25(39)44-3)30(43)38-17-9-14-23(38)28(42)35-21(13-8-16-34-31(32)33)26(40)29-37-20-12-6-7-15-24(20)45-29/h6-7,12,15,19,21-23H,4-5,8-11,13-14,16-18H2,1-3H3,(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22-,23-/m0/s1
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1.40n/a 56n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50146293
PNG
(5-Hydroxy-biphenyl-2-carboxylic acid [3-chloro-4-(...)
Show SMILES Oc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc34)c(Cl)c2)c(c1)-c1ccccc1
Show InChI InChI=1S/C32H28ClN3O4/c33-29-16-23(34-31(38)26-13-11-25(37)17-28(26)21-6-2-1-3-7-21)10-12-27(29)32(39)36-19-24-20-40-15-14-35(24)18-22-8-4-5-9-30(22)36/h1-13,16-17,24,37H,14-15,18-20H2,(H,34,38)/t24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor


Bioorg Med Chem Lett 14: 2747-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.083
BindingDB Entry DOI: 10.7270/Q2QN679W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14138
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H39N7O7S3/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33)/t22-,23-,24-/m0/s1
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1.5n/a 95n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14125
PNG
((2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C28H34FN7O3S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-28(30)31)24(37)26-35-19-12-11-18(29)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H4,30,31,33)/t20?,21-,22+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14085
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H37N7O3S/c1-17(2)23(35-25(37)21(31-3)16-18-10-5-4-6-11-18)26(38)33-20(13-9-15-32-28(29)30)24(36)27-34-19-12-7-8-14-22(19)39-27/h4-8,10-12,14,17,20-21,23,31H,9,13,15-16H2,1-3H3,(H,33,38)(H,35,37)(H4,29,30,32)/t20?,21-,23+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14094
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-c...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C31H39N7O3S/c1-34-24(17-20-9-3-2-4-10-20)30(41)38-16-8-13-25(38)28(40)35-23(18-21-11-7-15-37(19-21)31(32)33)27(39)29-36-22-12-5-6-14-26(22)42-29/h2-6,9-10,12,14,21,23-25,34H,7-8,11,13,15-19H2,1H3,(H3,32,33)(H,35,40)/t21-,23-,24+,25-/m0/s1
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1.60n/a 51n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50052418
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O3S/c1-27-18(15-16-7-3-2-4-8-16)23(34)31-13-6-10-19(31)21(33)30-17(9-5-11-29-24(25)26)20(32)22-28-12-14-35-22/h2-4,7-8,12,14,17-19,27H,5-6,9-11,13,15H2,1H3,(H,30,33)(H4,25,26,29)/t17-,18+,19-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine trypsin


J Med Chem 39: 3039-43 (1996)


Article DOI: 10.1021/jm9603274
BindingDB Entry DOI: 10.7270/Q24B3208
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14092
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbam...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C32H34N6O3S/c1-35-25(18-20-9-3-2-4-10-20)32(41)38-16-8-14-26(38)30(40)36-24(19-21-11-7-12-22(17-21)29(33)34)28(39)31-37-23-13-5-6-15-27(23)42-31/h2-7,9-13,15,17,24-26,35H,8,14,16,18-19H2,1H3,(H3,33,34)(H,36,40)/t24-,25+,26-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14078
PNG
((2S)-1-(2-amino-2,2-diphenylacetyl)-N-[1-(1,3-benz...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C32H35N7O3S/c33-31(34)36-19-9-16-24(27(40)29-38-23-15-7-8-18-26(23)43-29)37-28(41)25-17-10-20-39(25)30(42)32(35,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-8,11-15,18,24-25H,9-10,16-17,19-20,35H2,(H,37,41)(H4,33,34,36)/t24?,25-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14086
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-8-7-14-23(36)26(38)34-21(13-9-16-33-29(30)31)25(37)27-35-20-12-5-6-15-24(20)40-27/h2-6,10-12,15,21-23,32H,7-9,13-14,16-18H2,1H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50146309
PNG
(5-Fluoro-biphenyl-2-carboxylic acid [3-chloro-4-((...)
Show SMILES Fc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc34)c(Cl)c2)c(c1)-c1ccccc1
Show InChI InChI=1S/C32H27ClFN3O3/c33-29-17-24(35-31(38)26-12-10-23(34)16-28(26)21-6-2-1-3-7-21)11-13-27(29)32(39)37-19-25-20-40-15-14-36(25)18-22-8-4-5-9-30(22)37/h1-13,16-17,25H,14-15,18-20H2,(H,35,38)/t25-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor


Bioorg Med Chem Lett 14: 2747-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.083
BindingDB Entry DOI: 10.7270/Q2QN679W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14129
PNG
(2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(cc2s1)C(O)=O
Show InChI InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1
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2n/a 45n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14079
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C32H32N6O4S/c33-31(34)35-17-7-14-24(27(39)29-37-23-13-5-6-16-26(23)43-29)36-28(40)25-15-8-18-38(25)30(41)32(42)21-11-3-1-9-19(21)20-10-2-4-12-22(20)32/h1-6,9-13,16,24-25,42H,7-8,14-15,17-18H2,(H,36,40)(H4,33,34,35)/t24?,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50146304
PNG
(3'-Methoxy-biphenyl-2-carboxylic acid [3-chloro-4-...)
Show SMILES COc1cccc(c1)-c1ccccc1C(=O)Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C33H30ClN3O4/c1-40-26-9-6-8-22(17-26)27-10-3-4-11-28(27)32(38)35-24-13-14-29(30(34)18-24)33(39)37-20-25-21-41-16-15-36(25)19-23-7-2-5-12-31(23)37/h2-14,17-18,25H,15-16,19-21H2,1H3,(H,35,38)/t25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor


Bioorg Med Chem Lett 14: 2747-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.083
BindingDB Entry DOI: 10.7270/Q2QN679W
More data for this
Ligand-Target Pair
Vasopressin receptor


(Homo sapiens (Human))
BDBM50146309
PNG
(5-Fluoro-biphenyl-2-carboxylic acid [3-chloro-4-((...)
Show SMILES Fc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc34)c(Cl)c2)c(c1)-c1ccccc1
Show InChI InChI=1S/C32H27ClFN3O3/c33-29-17-24(35-31(38)26-12-10-23(34)16-28(26)21-6-2-1-3-7-21)11-13-27(29)32(39)37-19-25-20-40-15-14-36(25)18-22-8-4-5-9-30(22)37/h1-13,16-17,25H,14-15,18-20H2,(H,35,38)/t25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor


Bioorg Med Chem Lett 14: 2747-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.083
BindingDB Entry DOI: 10.7270/Q2QN679W
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14123
PNG
((2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzoth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(OC)cc2s1
Show InChI InChI=1S/C29H37N7O4S/c1-32-22(16-18-8-4-3-5-9-18)28(39)36-15-7-11-23(36)26(38)34-21(10-6-14-33-29(30)31)25(37)27-35-20-13-12-19(40-2)17-24(20)41-27/h3-5,8-9,12-13,17,21-23,32H,6-7,10-11,14-16H2,1-2H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
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2n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14078
PNG
((2S)-1-(2-amino-2,2-diphenylacetyl)-N-[1-(1,3-benz...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C32H35N7O3S/c33-31(34)36-19-9-16-24(27(40)29-38-23-15-7-8-18-26(23)43-29)37-28(41)25-17-10-20-39(25)30(42)32(35,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-8,11-15,18,24-25H,9-10,16-17,19-20,35H2,(H,37,41)(H4,33,34,36)/t24?,25-/m0/s1
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2.10 -51.5 15n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14117
PNG
((2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-y...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O3S/c1-27-18(15-16-7-3-2-4-8-16)23(34)31-13-6-10-19(31)21(33)30-17(9-5-11-29-24(25)26)20(32)22-28-12-14-35-22/h2-4,7-8,12,14,17-19,27H,5-6,9-11,13,15H2,1H3,(H,30,33)(H4,25,26,29)/t17?,18-,19+/m1/s1
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2.10n/a 19n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50288454
PNG
(CHEMBL317527 | N-[3-((5S,20R,22aR)-5-Benzyl-4,7,18...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O
Show InChI InChI=1S/C31H47N7O5/c32-31(33)35-19-11-15-23-27(40)29(42)34-18-10-5-3-1-2-4-9-17-26(39)36-24(21-22-13-7-6-8-14-22)30(43)38-20-12-16-25(38)28(41)37-23/h6-8,13-14,23-25H,1-5,9-12,15-21H2,(H,34,42)(H,36,39)(H,37,41)(H4,32,33,35)/t23-,24+,25-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine trypsin


Bioorg Med Chem Lett 6: 2947-2952 (1996)


Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5
More data for this
Ligand-Target Pair
Vasopressin receptor


(Homo sapiens (Human))
BDBM50065115
PNG
(3-chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a...)
Show SMILES Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
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2.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor


Bioorg Med Chem Lett 14: 2747-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.083
BindingDB Entry DOI: 10.7270/Q2QN679W
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14069
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H35N7O4S/c1-18(37)33-22(17-19-9-3-2-4-10-19)28(40)36-16-8-13-23(36)26(39)34-21(12-7-15-32-29(30)31)25(38)27-35-20-11-5-6-14-24(20)41-27/h2-6,9-11,14,21-23H,7-8,12-13,15-17H2,1H3,(H,33,37)(H,34,39)(H4,30,31,32)/t21?,22-,23+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50288451
PNG
(CHEMBL319017 | N-{3-[(5S,15S,19R,21aR)-5-Benzyl-15...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CC(c2ccccc2)c2ccccc2)NC(=O)C1=O
Show InChI InChI=1S/C43H54N8O6/c44-43(45)47-25-13-21-33-38(53)41(56)50-34(28-32(30-17-7-2-8-18-30)31-19-9-3-10-20-31)39(54)46-24-12-4-11-23-37(52)48-35(27-29-15-5-1-6-16-29)42(57)51-26-14-22-36(51)40(55)49-33/h1-3,5-10,15-20,32-36H,4,11-14,21-28H2,(H,46,54)(H,48,52)(H,49,55)(H,50,56)(H4,44,45,47)/t33-,34+,35+,36-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine trypsin


Bioorg Med Chem Lett 6: 2947-2952 (1996)


Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14077
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CNC1(CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C26H37N7O3S/c1-29-26(13-5-2-6-14-26)24(36)33-16-8-11-19(33)22(35)31-18(10-7-15-30-25(27)28)21(34)23-32-17-9-3-4-12-20(17)37-23/h3-4,9,12,18-19,29H,2,5-8,10-11,13-16H2,1H3,(H,31,35)(H4,27,28,30)/t18?,19-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
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