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Compile Data Set for Download or QSAR

Found 146 hits with Last Name = 'mao' and Initial = 'ss'   
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))
BDBM50060760
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060746
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060741
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060739
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060755
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H41N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,19,26,28-29H,12,17-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060752
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C28H45N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h16,20-21,23,25-26H,3-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1 |wU:16.18,21.22,wD:2.1,(5.43,-11.22,;5.29,-9.68,;6.56,-8.79,;6.43,-7.27,;5.03,-6.59,;3.77,-7.5,;2.37,-6.83,;2.25,-5.29,;3.51,-4.42,;4.91,-5.07,;7.95,-9.44,;8.08,-10.98,;9.21,-8.58,;9.21,-7.04,;10.73,-6.57,;11.61,-7.83,;10.67,-9.07,;11.12,-10.54,;10.07,-11.66,;12.62,-10.89,;13.67,-9.77,;13.22,-8.3,;13.39,-6.83,;12.84,-5.45,;13.92,-4.35,;13.15,-3.02,;13.92,-6.01,;14.44,-7.48,)|
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060759
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060745
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060748
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H33N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,23,25-26H,9,14-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060747
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C29H33Cl2N5O4S/c1-18-13-27(32)34-19(2)22(18)16-33-28(37)26-9-6-12-36(26)29(38)25(15-21-10-11-23(30)24(31)14-21)35-41(39,40)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,25-26,35H,6,9,12,15-17H2,1-2H3,(H2,32,34)(H,33,37)/t25-,26+/m1/s1
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060751
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060740
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
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70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060754
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060744
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
Show InChI InChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060742
PNG
(((R)-2-{(S)-2-[(2-Amino-thiazol-4-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C29H47N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h18-20,22-24H,4-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060749
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C24H27N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h1-6,8-11,15,19-21H,7,12-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060761
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
Show InChI InChI=1S/C25H27Cl2N5O4S2/c26-19-9-8-17(11-20(19)27)12-21(31-38(35,36)15-16-5-2-1-3-6-16)24(34)32-10-4-7-22(32)23(33)29-13-18-14-37-25(28)30-18/h1-3,5-6,8-9,11,14,21-22,31H,4,7,10,12-13,15H2,(H2,28,30)(H,29,33)/t21-,22+/m1/s1
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060757
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2cccnc2)cc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4S/c28-22-11-10-20(14-23(22)29)15-24(32-38(36,37)18-19-6-2-1-3-7-19)27(35)33-13-5-9-25(33)26(34)31-17-21-8-4-12-30-16-21/h1-4,6-8,10-12,14,16,24-25,32H,5,9,13,15,17-18H2,(H,31,34)/t24-,25+/m1/s1
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380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060739
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
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430n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060750
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)cc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4S/c28-22-9-8-21(15-23(22)29)16-24(32-38(36,37)18-20-5-2-1-3-6-20)27(35)33-14-4-7-25(33)26(34)31-17-19-10-12-30-13-11-19/h1-3,5-6,8-13,15,24-25,32H,4,7,14,16-18H2,(H,31,34)/t24-,25+/m1/s1
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510n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060756
PNG
(((R)-2-{(S)-2-[(5-Amino-thiophen-3-ylmethyl)-carba...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1
Show InChI InChI=1S/C30H48N4O4S/c1-30(2,3)38-29(37)33-26(25(21-11-6-4-7-12-21)22-13-8-5-9-14-22)28(36)34-16-10-15-23(34)27(35)32-18-20-17-24(31)39-19-20/h17,19,21-23,25-26H,4-16,18,31H2,1-3H3,(H,32,35)(H,33,37)/t23-,26+/m0/s1
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560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060741
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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657n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060753
PNG
(((R)-2-{(S)-2-[(2-Amino-thiazol-4-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C29H35N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h4-9,11-14,18,22-24H,10,15-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060760
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060759
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060746
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060755
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H41N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,19,26,28-29H,12,17-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060752
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C28H45N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h16,20-21,23,25-26H,3-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060758
PNG
(CHEMBL331160 | {(R)-2-[(S)-2-(4-Amino-benzylcarbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)cc1
Show InChI InChI=1S/C26H34N4O4/c1-26(2,3)34-25(33)29-21(16-18-8-5-4-6-9-18)24(32)30-15-7-10-22(30)23(31)28-17-19-11-13-20(27)14-12-19/h4-6,8-9,11-14,21-22H,7,10,15-17,27H2,1-3H3,(H,28,31)(H,29,33)/t21-,22+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060741
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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4.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060742
PNG
(((R)-2-{(S)-2-[(2-Amino-thiazol-4-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C29H47N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h18-20,22-24H,4-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
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5.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro iinhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060751
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060739
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
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7.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060760
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060748
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H33N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,23,25-26H,9,14-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060747
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C29H33Cl2N5O4S/c1-18-13-27(32)34-19(2)22(18)16-33-28(37)26-9-6-12-36(26)29(38)25(15-21-10-11-23(30)24(31)14-21)35-41(39,40)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,25-26,35H,6,9,12,15-17H2,1-2H3,(H2,32,34)(H,33,37)/t25-,26+/m1/s1
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8.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060745
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1 |wU:16.18,21.22,wD:2.1,(5.43,-11.22,;5.29,-9.68,;6.56,-8.79,;6.43,-7.27,;5.03,-6.59,;3.77,-7.5,;2.37,-6.83,;2.25,-5.29,;3.51,-4.42,;4.91,-5.07,;7.95,-9.44,;8.08,-10.98,;9.21,-8.58,;9.21,-7.04,;10.73,-6.57,;11.61,-7.83,;10.67,-9.07,;11.12,-10.54,;10.07,-11.66,;12.62,-10.89,;13.67,-9.77,;13.22,-8.3,;13.39,-6.83,;12.84,-5.45,;13.92,-4.35,;13.15,-3.02,;13.92,-6.01,;14.44,-7.48,)|
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060745
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060754
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060746
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060756
PNG
(((R)-2-{(S)-2-[(5-Amino-thiophen-3-ylmethyl)-carba...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1
Show InChI InChI=1S/C30H48N4O4S/c1-30(2,3)38-29(37)33-26(25(21-11-6-4-7-12-21)22-13-8-5-9-14-22)28(36)34-16-10-15-23(34)27(35)32-18-20-17-24(31)39-19-20/h17,19,21-23,25-26H,4-16,18,31H2,1-3H3,(H,32,35)(H,33,37)/t23-,26+/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060750
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)cc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4S/c28-22-9-8-21(15-23(22)29)16-24(32-38(36,37)18-20-5-2-1-3-6-20)27(35)33-14-4-7-25(33)26(34)31-17-19-10-12-30-13-11-19/h1-3,5-6,8-13,15,24-25,32H,4,7,14,16-18H2,(H,31,34)/t24-,25+/m1/s1
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3.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060756
PNG
(((R)-2-{(S)-2-[(5-Amino-thiophen-3-ylmethyl)-carba...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1
Show InChI InChI=1S/C30H48N4O4S/c1-30(2,3)38-29(37)33-26(25(21-11-6-4-7-12-21)22-13-8-5-9-14-22)28(36)34-16-10-15-23(34)27(35)32-18-20-17-24(31)39-19-20/h17,19,21-23,25-26H,4-16,18,31H2,1-3H3,(H,32,35)(H,33,37)/t23-,26+/m0/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060747
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C29H33Cl2N5O4S/c1-18-13-27(32)34-19(2)22(18)16-33-28(37)26-9-6-12-36(26)29(38)25(15-21-10-11-23(30)24(31)14-21)35-41(39,40)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,25-26,35H,6,9,12,15-17H2,1-2H3,(H2,32,34)(H,33,37)/t25-,26+/m1/s1
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5.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060744
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
Show InChI InChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1
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5.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060751
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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9.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060753
PNG
(((R)-2-{(S)-2-[(2-Amino-thiazol-4-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C29H35N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h4-9,11-14,18,22-24H,10,15-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50060740
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
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