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88 similar compounds to monomer 50228712

Compile data set for download or QSAR
Wt: 626.8
BDBM14135
Wt: 643.7
BDBM14137
Wt: 535.6
BDBM14140
Wt: 319.3
BDBM14082
Wt: 387.4
BDBM14083
Wt: 388.4
BDBM14084
Wt: 551.7
BDBM14085
Wt: 563.7
BDBM14086
Wt: 549.6
BDBM14087
Wt: 563.7
BDBM14088
Wt: 563.7
BDBM14089
Wt: 563.7
BDBM14090
Wt: 549.6
BDBM14063
Wt: 535.6
BDBM14065
Wt: 567.6
BDBM14066
Displayed 1 to 15 (of 86 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 14135,14137,14140,14082,14083,14084,14085,14086,14087,14088,14089,14090,14063,14065,14066   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(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 -16.0 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
Prothrombin


(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 -14.1 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
Prothrombin


(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 -13.8 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
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
Prothrombin


(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
Prothrombin


(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/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Prothrombin


(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
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
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
Trypsin


(Bos taurus (bovine))
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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3.10n/a 30n/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))
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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3.30n/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))
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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16n/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
Prothrombin


(Homo sapiens (Human))
BDBM14087
PNG
((2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
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+/m1/s1
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17n/a 80n/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
Prothrombin


(Homo sapiens (Human))
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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21n/a 440n/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))
BDBM14087
PNG
((2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
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+/m1/s1
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26n/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))
BDBM14083
PNG
(2-ketobenzothiazole 23 | N-[1-(1,3-benzothiazol-2-...)
Show SMILES NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)
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30n/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))
BDBM14135
PNG
(2-ketobenzothiazole 73 | N-({[(2S)-1-(1,3-benzothi...)
Show SMILES Cc1cccc(c1)C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C35H42N6O3S/c1-24-11-9-14-26(21-24)35(2,3)23-41(31(43)19-18-25-12-5-4-6-13-25)22-30(42)39-28(16-10-20-38-34(36)37)32(44)33-40-27-15-7-8-17-29(27)45-33/h4-9,11-15,17,21,28H,10,16,18-20,22-23H2,1-3H3,(H,39,42)(H4,36,37,38)/t28-/m0/s1
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57n/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))
BDBM14084
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C18H24N6O2S/c19-18(20)22-10-3-6-12(23-16(26)13-7-4-9-21-13)15(25)17-24-11-5-1-2-8-14(11)27-17/h1-2,5,8,12-13,21H,3-4,6-7,9-10H2,(H,23,26)(H4,19,20,22)/t12?,13-/m0/s1
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250n/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
Prothrombin


(Homo sapiens (Human))
BDBM14135
PNG
(2-ketobenzothiazole 73 | N-({[(2S)-1-(1,3-benzothi...)
Show SMILES Cc1cccc(c1)C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C35H42N6O3S/c1-24-11-9-14-26(21-24)35(2,3)23-41(31(43)19-18-25-12-5-4-6-13-25)22-30(42)39-28(16-10-20-38-34(36)37)32(44)33-40-27-15-7-8-17-29(27)45-33/h4-9,11-15,17,21,28H,10,16,18-20,22-23H2,1-3H3,(H,39,42)(H4,36,37,38)/t28-/m0/s1
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400n/a 4.00E+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
Prothrombin


(Homo sapiens (Human))
BDBM14088
PNG
((2S)-N-[(2S)-2-(1,3-benzothiazol-2-ylcarbonyl)-5-c...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-29(15-9-16-33-28(30)31,24(37)26-34-20-12-6-7-14-23(20)40-26)35-25(38)22-13-8-17-36(22)27(39)21(32-2)18-19-10-4-3-5-11-19/h3-7,10-12,14,21-22,32H,8-9,13,15-18H2,1-2H3,(H,35,38)(H4,30,31,33)/t21-,22+,29+/m1/s1
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430n/a 3.70E+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))
BDBM14082
PNG
(2-ketobenzothiazole 22 | N-[1-(1,3-benzothiazol-2-...)
Show SMILES NC(N)=NCCCC(NC=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C14H17N5O2S/c15-14(16)17-7-3-5-10(18-8-20)12(21)13-19-9-4-1-2-6-11(9)22-13/h1-2,4,6,8,10H,3,5,7H2,(H,18,20)(H4,15,16,17)
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1.30E+3n/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
Prothrombin


(Homo sapiens (Human))
BDBM14089
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-32-21(18-19-10-4-3-5-11-19)27(38)36-17-9-14-23(36)28(39)35(2)22(13-8-16-33-29(30)31)25(37)26-34-20-12-6-7-15-24(20)40-26/h3-7,10-12,15,21-23,32H,8-9,13-14,16-18H2,1-2H3,(H4,30,31,33)/t21-,22+,23+/m1/s1
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2.10E+3n/a 2.10E+4n/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))
BDBM14089
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-32-21(18-19-10-4-3-5-11-19)27(38)36-17-9-14-23(36)28(39)35(2)22(13-8-16-33-29(30)31)25(37)26-34-20-12-6-7-15-24(20)40-26/h3-7,10-12,15,21-23,32H,8-9,13-14,16-18H2,1-2H3,(H4,30,31,33)/t21-,22+,23+/m1/s1
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5.30E+3n/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))
BDBM14088
PNG
((2S)-N-[(2S)-2-(1,3-benzothiazol-2-ylcarbonyl)-5-c...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-29(15-9-16-33-28(30)31,24(37)26-34-20-12-6-7-14-23(20)40-26)35-25(38)22-13-8-17-36(22)27(39)21(32-2)18-19-10-4-3-5-11-19/h3-7,10-12,14,21-22,32H,8-9,13,15-18H2,1-2H3,(H,35,38)(H4,30,31,33)/t21-,22+,29+/m1/s1
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6.00E+3n/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
Prothrombin


(Homo sapiens (Human))
BDBM14083
PNG
(2-ketobenzothiazole 23 | N-[1-(1,3-benzothiazol-2-...)
Show SMILES NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)
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1.23E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM14083
PNG
(2-ketobenzothiazole 23 | N-[1-(1,3-benzothiazol-2-...)
Show SMILES NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)
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1.46E+4n/a 8.20E+4n/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))
BDBM14140
PNG
((2S)-1-[(2S)-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-/m0/s1
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n/an/a 5.80n/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
Prothrombin


(Homo sapiens (Human))
BDBM14084
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C18H24N6O2S/c19-18(20)22-10-3-6-12(23-16(26)13-7-4-9-21-13)15(25)17-24-11-5-1-2-8-14(11)27-17/h1-2,5,8,12-13,21H,3-4,6-7,9-10H2,(H,23,26)(H4,19,20,22)/t12?,13-/m0/s1
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n/an/a>1.00E+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
Trypsin


(Bos taurus (bovine))
BDBM14090
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-6-carbamimi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-9-14-23(36)26(38)34-21(13-7-8-16-33-29(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-/m0/s1
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n/an/a 630n/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
Prothrombin


(Homo sapiens (Human))
BDBM14090
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-6-carbamimi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-9-14-23(36)26(38)34-21(13-7-8-16-33-29(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-/m0/s1
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n/an/a 8.40E+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
Prothrombin


(Homo sapiens (Human))
BDBM14082
PNG
(2-ketobenzothiazole 22 | N-[1-(1,3-benzothiazol-2-...)
Show SMILES NC(N)=NCCCC(NC=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C14H17N5O2S/c15-14(16)17-7-3-5-10(18-8-20)12(21)13-19-9-4-1-2-6-11(9)22-13/h1-2,4,6,8,10H,3,5,7H2,(H,18,20)(H4,15,16,17)
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n/an/a>5.00E+4n/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
Prothrombin


(Homo sapiens (Human))
BDBM14140
PNG
((2S)-1-[(2S)-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-/m0/s1
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n/an/a 1.70E+4n/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