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PubMed code 10212123

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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))		BDBM50076232
PNG
((1S,7S)-7-Amino-7-benzyl-8-oxo-hexahydro-pyrazolo[...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H40N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,30+/m0/s1
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PubMed
 0.0710n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thrombin was determined

J Med Chem 42: 1376-83 (1999)


Article DOI: 10.1021/jm980052n
BindingDB Entry DOI: 10.7270/Q2W958CX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076233
PNG
((3S,6R,8aR)-6-Amino-6-benzyl-5-oxo-octahydro-indol...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H35N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,29-/m1/s1
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 0.650n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thrombin was determined

J Med Chem 42: 1376-83 (1999)


Article DOI: 10.1021/jm980052n
BindingDB Entry DOI: 10.7270/Q2W958CX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076229
PNG
((1S,7S)-7-Amino-7-benzyl-8-oxo-hexahydro-pyrazolo[...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nccs1
Show InChI InChI=1S/C24H32N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-18H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,24+/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thrombin was determined

J Med Chem 42: 1376-83 (1999)


Article DOI: 10.1021/jm980052n
BindingDB Entry DOI: 10.7270/Q2W958CX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076230
PNG
((3S,6S,8aR)-6-Amino-6-benzyl-5-oxo-octahydro-indol...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H35N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,29+/m1/s1
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 10n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thrombin was determined

J Med Chem 42: 1376-83 (1999)


Article DOI: 10.1021/jm980052n
BindingDB Entry DOI: 10.7270/Q2W958CX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076231
PNG
((1S,7S)-7-Amino-7-benzyl-8-oxo-hexahydro-pyrazolo[...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C28H42N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-23H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,28+/m0/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thrombin was determined

J Med Chem 42: 1376-83 (1999)


Article DOI: 10.1021/jm980052n
BindingDB Entry DOI: 10.7270/Q2W958CX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%