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Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'adang' and Initial = 'ae'   
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
Prothrombin


(Homo sapiens (Human))
BDBM50118719
PNG
(7-Amino-3-{[1-(2-amino-3-cyclohexyl-propionyl)-pyr...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(O)=O
Show InChI InChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118730
PNG
(7-Amino-3-(2-{[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C25H42N4O7/c26-13-7-6-12-19(23(33)25(35)36)28-21(30)16-29(18-10-4-5-11-18)24(34)20(27-15-22(31)32)14-17-8-2-1-3-9-17/h17-20,27H,1-16,26H2,(H,28,30)(H,31,32)(H,35,36)/t19-,20+/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118728
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C24H40N4O7/c25-12-6-4-10-17(21(31)24(34)35)27-22(32)19-11-5-7-13-28(19)23(33)18(26-15-20(29)30)14-16-8-2-1-3-9-16/h16-19,26H,1-15,25H2,(H,27,32)(H,29,30)(H,34,35)/t17-,18+,19-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118739
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C23H38N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h15-18,25H,1-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118732
PNG
(1-(2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)
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0.300n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118729
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C23H36N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h6,10,15-18,25H,1-5,7-9,11-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118731
PNG
((2-{2-[5-Amino-1-(oxazole-2-carbonyl)-pentylcarbam...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1ncco1
Show InChI InChI=1S/C25H39N5O6/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118735
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C22H36N4O7/c23-10-5-4-8-15(19(29)22(32)33)25-20(30)17-9-11-26(17)21(31)16(24-13-18(27)28)12-14-6-2-1-3-7-14/h14-17,24H,1-13,23H2,(H,25,30)(H,27,28)(H,32,33)/t15-,16+,17-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118738
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C27H44N4O7/c28-13-7-6-11-19(24(34)27(37)38)30-25(35)22-15-18-10-4-5-12-21(18)31(22)26(36)20(29-16-23(32)33)14-17-8-2-1-3-9-17/h17-22,29H,1-16,28H2,(H,30,35)(H,32,33)(H,37,38)/t18?,19-,20+,21?,22-/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118718
PNG
(CHEMBL343804 | {2-[2-(5-Amino-1-phenethylaminooxal...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C31H47N5O6/c32-17-8-7-14-24(28(39)30(41)33-18-16-22-10-3-1-4-11-22)35-29(40)26-15-9-19-36(26)31(42)25(34-21-27(37)38)20-23-12-5-2-6-13-23/h1,3-4,10-11,23-26,34H,2,5-9,12-21,32H2,(H,33,41)(H,35,40)(H,37,38)/t24-,25+,26-/m0/s1
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0.840n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118723
PNG
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
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1n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118727
PNG
(2-((R)-1-((S)-2-(((S)-7-amino-1-isopropoxy-1,2-dio...)
Show SMILES CC(C)OC(=O)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C26H44N4O7/c1-17(2)37-26(36)23(33)19(11-6-7-13-27)29-24(34)21-12-8-14-30(21)25(35)20(28-16-22(31)32)15-18-9-4-3-5-10-18/h17-21,28H,3-16,27H2,1-2H3,(H,29,34)(H,31,32)/t19-,20+,21-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118720
PNG
(7-Amino-3-{[1-(2-amino-3-phenyl-propionyl)-pyrroli...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C21H30N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h1-3,7-8,15-17H,4-6,9-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
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2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118717
PNG
((S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-y...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1
Show InChI InChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1
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2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118737
PNG
((2-{2-[5-Amino-1-(thiazole-2-carbonyl)-pentylcarba...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1nccs1
Show InChI InChI=1S/C25H39N5O5S/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118721
PNG
((S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-y...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118722
PNG
(2-Amino-N-{[5-amino-1-(thiazole-2-carbonyl)-pentyl...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N5O3S/c24-11-5-4-8-19(21(30)22-26-12-13-32-22)27-20(29)15-28(17-9-10-17)23(31)18(25)14-16-6-2-1-3-7-16/h12-13,16-19H,1-11,14-15,24-25H2,(H,27,29)/t18-,19+/m1/s1
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13n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118725
PNG
(7-Amino-3-{[1-(3-carboxy-2-phenylmethanesulfonylam...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NS(=O)(=O)Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C23H32N4O9S/c24-11-5-4-9-16(20(30)23(33)34)25-21(31)18-10-6-12-27(18)22(32)17(13-19(28)29)26-37(35,36)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,26H,4-6,9-14,24H2,(H,25,31)(H,28,29)(H,33,34)/t16-,17-,18-/m0/s1
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15n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073316
PNG
(CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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15n/an/an/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
The inhibitory activity of the compound was tested against thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Prothrombin


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



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118734
PNG
(6-Amino-2-[2-(5-{[1-(2-amino-3-phenyl-propionyl)-p...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H55N9O7/c39-20-8-7-15-29(37(53)54)46-34(50)30(24-26-13-5-2-6-14-26)44-33(49)19-18-32(48)28(16-9-21-43-38(41)42)45-35(51)31-17-10-22-47(31)36(52)27(40)23-25-11-3-1-4-12-25/h1-6,11-14,27-31H,7-10,15-24,39-40H2,(H,44,49)(H,45,51)(H,46,50)(H,53,54)(H4,41,42,43)/t27-,28+,29+,30+,31+/m1/s1
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28n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118724
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
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146n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118716
PNG
((S)-1-(3,3-diphenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H34N4O3S/c30-16-8-7-14-24(27(35)29-31-17-19-37-29)32-28(36)25-15-9-18-33(25)26(34)20-23(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,10-13,17,19,23-25H,7-9,14-16,18,20,30H2,(H,32,36)/t24-,25-/m0/s1
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204n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118715
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES CC1(C)CCN([C@@H]1C(=O)N[C@@H](CCCCN)C(=O)C(O)=O)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C25H42N4O7/c1-25(2)11-13-29(21(25)22(33)28-17(10-6-7-12-26)20(32)24(35)36)23(34)18(27-15-19(30)31)14-16-8-4-3-5-9-16/h16-18,21,27H,3-15,26H2,1-2H3,(H,28,33)(H,30,31)(H,35,36)/t17-,18+,21+/m0/s1
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376n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50073316
PNG
(CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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675n/an/an/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
The inhibitory activity of the compound was tested against trypsin


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50118733
PNG
(1-(3,3-Diphenyl-propionyl)-pyrrolidine-2-carboxyli...)
Show SMILES OCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H33N3O4S/c33-18-8-7-14-24(27(35)29-30-16-19-37-29)31-28(36)25-15-9-17-32(25)26(34)20-23(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,10-13,16,19,23-25,33H,7-9,14-15,17-18,20H2,(H,31,36)/t24-,25-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118714
PNG
(7-Methoxy-naphthalene-2-sulfonic acid [5-amino-1-(...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@@H](CCCCN)C(=O)c1nccs1
Show InChI InChI=1S/C20H23N3O4S2/c1-27-16-7-5-14-6-8-17(13-15(14)12-16)29(25,26)23-18(4-2-3-9-21)19(24)20-22-10-11-28-20/h5-8,10-13,18,23H,2-4,9,21H2,1H3/t18-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118736
PNG
(7-Methoxy-naphthalene-2-sulfonic acid [5-amino-1-(...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@@H](CCCCN)C(=O)N1CCC(C)CC1
Show InChI InChI=1S/C23H33N3O4S/c1-17-10-13-26(14-11-17)23(27)22(5-3-4-12-24)25-31(28,29)21-9-7-18-6-8-20(30-2)15-19(18)16-21/h6-9,15-17,22,25H,3-5,10-14,24H2,1-2H3/t22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50118726
PNG
(CHEMBL334701 | N-[5-Amino-1-(thiazole-2-carbonyl)-...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C1Cc2ccccc2C1)C(=O)c1nccs1
Show InChI InChI=1S/C23H30N4O2S/c24-10-4-3-7-20(22(29)23-25-11-12-30-23)26-21(28)15-27(18-8-9-18)19-13-16-5-1-2-6-17(16)14-19/h1-2,5-6,11-12,18-20H,3-4,7-10,13-15,24H2,(H,26,28)/t20-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076948
PNG
((R)-1-((3R,4R,4aR)-Decahydro-isoquinoline-1-carbon...)
Show SMILES O=C(N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1)[C@H]1CCCN1C(=O)[C@@H]1NCC[C@H]2CCCC[C@@H]12
Show InChI InChI=1S/C31H45N5O4/c37-28(30(39)34-20-22-7-2-1-3-8-22)25(19-21-12-15-32-16-13-21)35-29(38)26-11-6-18-36(26)31(40)27-24-10-5-4-9-23(24)14-17-33-27/h1-3,7-8,21,23-27,32-33H,4-6,9-20H2,(H,34,39)(H,35,38)/t23-,24-,25+,26-,27-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073322
PNG
(((R)-2-Cyclohexyl-1-{cyclopentyl-[(3-guanidino-pro...)
Show SMILES NC(=N)NCCCNOC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C22H40N6O5/c23-22(24)25-11-6-12-27-33-20(31)15-28(17-9-4-5-10-17)21(32)18(26-14-19(29)30)13-16-7-2-1-3-8-16/h16-18,26-27H,1-15H2,(H,29,30)(H4,23,24,25)/t18-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
Inhibition of thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076945
PNG
((S)-1-((R)-3-Cyclohexyl-2-ethanesulfonylamino-prop...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1
Show InChI InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076949
PNG
((S)-1-((R)-3-Cyclohexyl-2-ethanesulfonylamino-prop...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
Show InChI InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21?,22-,23+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076952
PNG
(3-{[(S)-1-((R)-3-Cyclohexyl-2-ethanesulfonylamino-...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)C(O)=O
Show InChI InChI=1S/C25H42N4O7S/c1-2-37(35,36)28-20(16-17-7-4-3-5-8-17)24(32)29-14-6-9-21(29)23(31)27-19(22(30)25(33)34)15-18-10-12-26-13-11-18/h17-21,26,28H,2-16H2,1H3,(H,27,31)(H,33,34)/t19?,20-,21+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073311
PNG
(((R)-2-Cyclohexyl-1-{cyclopentyl-[(3-guanidino-3-o...)
Show SMILES NC(=N)NC(=O)CCNC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C22H38N6O5/c23-22(24)27-18(29)10-11-25-19(30)14-28(16-8-4-5-9-16)21(33)17(26-13-20(31)32)12-15-6-2-1-3-7-15/h15-17,26H,1-14H2,(H,25,30)(H,31,32)(H4,23,24,27,29)/t17-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
Inhibition of thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073320
PNG
(((R)-2-Cyclohexyl-1-{cyclopentyl-[(3-guanidino-3-o...)
Show SMILES NC(=N)NC(=O)CCNOC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C22H38N6O6/c23-22(24)27-18(29)10-11-26-34-20(32)14-28(16-8-4-5-9-16)21(33)17(25-13-19(30)31)12-15-6-2-1-3-7-15/h15-17,25-26H,1-14H2,(H,30,31)(H4,23,24,27,29)/t17-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
Inhibition of thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076953
PNG
((R)-1-(3,3-Diphenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H42N4O4/c41-33(24-30(28-13-6-2-7-14-28)29-15-8-3-9-16-29)40-22-10-17-32(40)35(43)39-31(23-26-18-20-37-21-19-26)34(42)36(44)38-25-27-11-4-1-5-12-27/h1-9,11-16,26,30-32,37H,10,17-25H2,(H,38,44)(H,39,43)/t31-,32+/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50076951
PNG
(((R)-2-Cyclohexyl-1-{methyl-[(2-oxo-1-piperidin-4-...)
Show SMILES CN(CC(=O)NC(CC1CCNCC1)C(=O)c1nccs1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C25H39N5O5S/c1-30(25(35)20(28-15-22(32)33)14-17-5-3-2-4-6-17)16-21(31)29-19(13-18-7-9-26-10-8-18)23(34)24-27-11-12-36-24/h11-12,17-20,26,28H,2-10,13-16H2,1H3,(H,29,31)(H,32,33)/t19?,20-/m1/s1
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n/an/a 430n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076946
PNG
((S)-N-Benzyl-2-oxo-3-[2-(2-oxo-3-phenylmethanesulf...)
Show SMILES O=C(Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H35N5O6S/c36-27(20-35-17-7-12-25(30(35)39)34-42(40,41)21-24-10-5-2-6-11-24)33-26(18-22-13-15-31-16-14-22)28(37)29(38)32-19-23-8-3-1-4-9-23/h1-12,17,22,26,31,34H,13-16,18-21H2,(H,32,38)(H,33,36)/t26-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50076954
PNG
(((R)-2-Cyclohexyl-1-{[(2-oxo-1-piperidin-4-ylmethy...)
Show SMILES OC(=O)CN[C@H](CC1CCCCC1)C(=O)NCC(=O)NC(CC1CCNCC1)C(=O)c1nccs1
Show InChI InChI=1S/C24H37N5O5S/c30-20(14-28-23(34)19(27-15-21(31)32)13-16-4-2-1-3-5-16)29-18(12-17-6-8-25-9-7-17)22(33)24-26-10-11-35-24/h10-11,16-19,25,27H,1-9,12-15H2,(H,28,34)(H,29,30)(H,31,32)/t18?,19-/m1/s1
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Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073323
PNG
(CHEMBL121608 | {(R)-1-Cyclohexylmethyl-2-[(S)-2-(3...)
Show SMILES NC(=N)NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C20H34N6O5/c21-20(22)25-16(27)8-9-23-18(30)15-7-4-10-26(15)19(31)14(24-12-17(28)29)11-13-5-2-1-3-6-13/h13-15,24H,1-12H2,(H,23,30)(H,28,29)(H4,21,22,25,27)/t14-,15+/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
Inhibition of thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073316
PNG
(CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
Inhibition of thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076947
PNG
((S)-N-Benzyl-2-oxo-3-[2-(2-oxo-3-phenylmethanesulf...)
Show SMILES O=C(CN1CCCCC(NS(=O)(=O)Cc2ccccc2)C1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H41N5O6S/c37-28(21-36-18-8-7-13-26(31(36)40)35-43(41,42)22-25-11-5-2-6-12-25)34-27(19-23-14-16-32-17-15-23)29(38)30(39)33-20-24-9-3-1-4-10-24/h1-6,9-12,23,26-27,32,35H,7-8,13-22H2,(H,33,39)(H,34,37)/t26?,27-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073313
PNG
(CHEMBL421057 | N-(3-Guanidino-3-oxo-propyl)-2-(6-m...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCC(=O)NC(N)=N
Show InChI InChI=1S/C19H24N6O5S/c1-13-7-8-15(24-31(29,30)12-14-5-3-2-4-6-14)18(28)25(13)11-17(27)22-10-9-16(26)23-19(20)21/h2-8,24H,9-12H2,1H3,(H,22,27)(H4,20,21,23,26)
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n/an/a 1.90E+3n/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
Inhibition of thrombin (IIa)


Bioorg Med Chem Lett 8: 3603-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00650-7
BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50076945
PNG
((S)-1-((R)-3-Cyclohexyl-2-ethanesulfonylamino-prop...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1
Show InChI InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50076948
PNG
((R)-1-((3R,4R,4aR)-Decahydro-isoquinoline-1-carbon...)
Show SMILES O=C(N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1)[C@H]1CCCN1C(=O)[C@@H]1NCC[C@H]2CCCC[C@@H]12
Show InChI InChI=1S/C31H45N5O4/c37-28(30(39)34-20-22-7-2-1-3-8-22)25(19-21-12-15-32-16-13-21)35-29(38)26-11-6-18-36(26)31(40)27-24-10-5-4-9-23(24)14-17-33-27/h1-3,7-8,21,23-27,32-33H,4-6,9-20H2,(H,34,39)(H,35,38)/t23-,24-,25+,26-,27-/m1/s1
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Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076950
PNG
(CHEMBL284008 | {(R)-2-Cyclohexyl-1-[(S)-1-(2-oxo-1...)
Show SMILES OC(=O)CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
Show InChI InChI=1S/C31H43N5O5S/c37-27(38)20-34-25(18-21-7-3-1-4-8-21)29(40)36-26(19-22-9-5-2-6-10-22)30(41)35-24(17-23-11-13-32-14-12-23)28(39)31-33-15-16-42-31/h2,5-6,9-10,15-16,21,23-26,32,34H,1,3-4,7-8,11-14,17-20H2,(H,35,41)(H,36,40)(H,37,38)/t24?,25-,26+/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50076946
PNG
((S)-N-Benzyl-2-oxo-3-[2-(2-oxo-3-phenylmethanesulf...)
Show SMILES O=C(Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H35N5O6S/c36-27(20-35-17-7-12-25(30(35)39)34-42(40,41)21-24-10-5-2-6-11-24)33-26(18-22-13-15-31-16-14-22)28(37)29(38)32-19-23-8-3-1-4-9-23/h1-12,17,22,26,31,34H,13-16,18-21H2,(H,32,38)(H,33,36)/t26-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X with respect to Argatroban


Bioorg Med Chem Lett 9: 1227-32 (1999)


Article DOI: 10.1016/s0960-894x(99)00179-1
BindingDB Entry DOI: 10.7270/Q2XW4K9J
More data for this
Ligand-Target Pair
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