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Compile Data Set for Download or QSAR

Found 410 hits with Last Name = 'haertlein' and Initial = 'bj'   
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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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))
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



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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+/s2
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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
UTS2R


(RAT)
BDBM50302273
PNG
((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)...)
Show SMILES CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C47H55N9O7S2/c1-28(57)51-41-27-65-64-26-40(42(49)58)56-45(61)38(23-30-18-19-31-13-5-6-14-32(31)21-30)53-43(59)36(17-9-10-20-48)52-46(62)39(24-33-25-50-35-16-8-7-15-34(33)35)55-44(60)37(54-47(41)63)22-29-11-3-2-4-12-29/h2-8,11-16,18-19,21,25,36-41,50H,9-10,17,20,22-24,26-27,48H2,1H3,(H2,49,58)(H,51,57)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t36-,37-,38-,39-,40-,41-/s2
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0.120n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin 2 from rat urotensin 2 receptor expressed in CHOK1 cells by scintillation proximity assay


J Med Chem 52: 7432-45 (2009)


Article DOI: 10.1021/jm900683d
BindingDB Entry DOI: 10.7270/Q2S75GD7
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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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))
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=1/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?/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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+/s2
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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))
BDBM50377618
PNG
(CHEMBL254353)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(F)c(NCc2cccc3cccnc23)ccc1C#N
Show InChI InChI=1S/C22H22FN7O2/c23-20-17(11-19(31)27-9-10-32-30-22(25)26)15(12-24)6-7-18(20)29-13-16-4-1-3-14-5-2-8-28-21(14)16/h1-8,29H,9-11,13H2,(H,27,31)(H4,25,26,30)
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0.380n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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+/s2
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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))
BDBM50377625
PNG
(CHEMBL254557)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccc(Cl)cn2)ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O2/c20-12-2-4-15(28-9-12)19(22,23)10-29-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-32-30-18(25)26/h1-4,9,29H,5-7,10H2,(H,27,31)(H4,25,26,30)
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0.570n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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+/s2
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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))
BDBM50377615
PNG
(CHEMBL254962)
Show SMILES CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(N)=N)c1F
Show InChI InChI=1S/C21H23F3N6O4S/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30)
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0.650n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377623
PNG
(CHEMBL254759)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H5,25,26,27,29,31)
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0.660n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377611
PNG
(CHEMBL258018)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C23H21F3N6O/c1-14-16(6-8-20(28)32-14)12-30-21(33)10-17-15(11-27)5-7-18(22(17)24)31-13-23(25,26)19-4-2-3-9-29-19/h2-9,31H,10,12-13H2,1H3,(H2,28,32)(H,30,33)
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0.770n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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-/s2
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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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377619
PNG
(CHEMBL402758)
Show SMILES Cc1cccc(n1)C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-3-2-4-16(29-12)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-32-30-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
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0.790n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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-/s2
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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
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=1/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-/s2
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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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377620
PNG
(CHEMBL254784)
Show SMILES Cc1ccc(nc1)C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-2-5-16(28-10-12)20(22,23)11-29-15-4-3-13(9-24)14(18(15)21)8-17(31)27-6-7-32-30-19(25)26/h2-5,10,29H,6-8,11H2,1H3,(H,27,31)(H4,25,26,30)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377622
PNG
(CHEMBL257543)
Show SMILES NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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+/s2
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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))
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=1/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+/s2
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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=1/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+/s2
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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))
BDBM50377614
PNG
(CHEMBL401655)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H20F3N7O3/c20-17-13(9-16(30)26-6-8-32-28-18(24)25)12(10-23)4-5-14(17)27-11-19(21,22)15-3-1-2-7-29(15)31/h1-5,7,27H,6,8-9,11H2,(H5,24,25,26,28,30)
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1.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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-/s2
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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
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=1/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-/s2
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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=1/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+/s2
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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=1/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+/s2
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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=1/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-/s2
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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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377617
PNG
(CHEMBL403359)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc(Cl)c2)ccc1C#N
Show InChI InChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
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1.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377624
PNG
(CHEMBL403310)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccc(F)c(F)c2)ccc1C#N
Show InChI InChI=1S/C20H19F5N6O2/c21-14-3-2-12(7-15(14)22)20(24,25)10-30-16-4-1-11(9-26)13(18(16)23)8-17(32)29-5-6-33-31-19(27)28/h1-4,7,30H,5-6,8,10H2,(H,29,32)(H4,27,28,31)
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1.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
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=1/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-/s2
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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=1/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+/s2
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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))
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=1/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-/s2
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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
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=1/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-/s2
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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))
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=1/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+/s2
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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
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=1/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-/s2
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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=1/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-/s2
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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=1/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+/s2
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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
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