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PubMed code 9934479

Compile data set for download or QSAR
Found 17 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))
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
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))
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))
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))
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))
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))
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
Prothrombin


(Homo sapiens (Human))
BDBM50073319
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES NC(=N)NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C23H25N5O4/c24-22(25)27-19(29)11-12-26-20(30)18-10-5-13-28(18)21(31)23(32)16-8-3-1-6-14(16)15-7-2-4-9-17(15)23/h1-4,6-9,18,32H,5,10-13H2,(H,26,30)(H4,24,25,27,29)/t18-/m0/s1
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n/an/a 6.00E+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))
BDBM50073315
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)NCCC(=O)NC(N)=N
Show InChI InChI=1S/C20H36N6O5S/c1-2-32(30,31)25-15(13-14-7-4-3-5-8-14)19(29)26-12-6-9-16(26)18(28)23-11-10-17(27)24-20(21)22/h14-16,25H,2-13H2,1H3,(H,23,28)(H4,21,22,24,27)/t15-,16+/m1/s1
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n/an/a 1.00E+4n/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))
BDBM50073312
PNG
(((R)-1-{[(5-Amino-pentylcarbamoyl)-methyl]-cyclope...)
Show SMILES NCCCCCNOC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C23H42N4O5/c24-13-7-2-8-14-26-32-22(30)17-27(19-11-5-6-12-19)23(31)20(25-16-21(28)29)15-18-9-3-1-4-10-18/h18-20,25-26H,1-17,24H2,(H,28,29)/t20-/m1/s1
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n/an/a 1.35E+4n/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))
BDBM50073324
PNG
(CHEMBL333098 | N-(3-Guanidino-3-oxo-propyl)-2-((S)...)
Show SMILES NC(=N)NC(=O)CCNC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
Show InChI InChI=1S/C19H28N6O5S/c20-19(21)23-16(26)9-10-22-17(27)12-25-11-5-4-8-15(18(25)28)24-31(29,30)13-14-6-2-1-3-7-14/h1-3,6-7,15,24H,4-5,8-13H2,(H,22,27)(H4,20,21,23,26)/t15-/m0/s1
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n/an/a 7.30E+4n/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))
BDBM50073310
PNG
(((R)-2-Cyclohexyl-1-{cyclopentyl-[(2-piperidin-4-y...)
Show SMILES OC(=O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1
Show InChI InChI=1S/C25H44N4O5/c30-23(31)17-27-22(16-20-6-2-1-3-7-20)25(33)29(21-8-4-5-9-21)18-24(32)34-28-15-12-19-10-13-26-14-11-19/h19-22,26-28H,1-18H2,(H,30,31)/t22-/m1/s1
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n/an/a 7.40E+4n/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))
BDBM50073317
PNG
(CHEMBL120029 | [(R)-1-({[3-(5-Amino-2H-[1,2,4]tria...)
Show SMILES Nc1nnc(CCCNOC(=O)CN(C2CCCC2)C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)[nH]1
Show InChI InChI=1S/C23H39N7O5/c24-23-27-19(28-29-23)11-6-12-26-35-21(33)15-30(17-9-4-5-10-17)22(34)18(25-14-20(31)32)13-16-7-2-1-3-8-16/h16-18,25-26H,1-15H2,(H,31,32)(H3,24,27,28,29)/t18-/m1/s1
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n/an/a 1.00E+5n/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))
BDBM50073321
PNG
(CHEMBL421276 | [(R)-1-({[2-(5-Amino-2H-[1,2,4]tria...)
Show SMILES Nc1nnc(CCNOC(=O)CN(C2CCCC2)C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)[nH]1
Show InChI InChI=1S/C22H37N7O5/c23-22-26-18(27-28-22)10-11-25-34-20(32)14-29(16-8-4-5-9-16)21(33)17(24-13-19(30)31)12-15-6-2-1-3-7-15/h15-17,24-25H,1-14H2,(H,30,31)(H3,23,26,27,28)/t17-/m1/s1
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n/an/a 1.00E+5n/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))
BDBM50073318
PNG
(((R)-2-Cyclohexyl-1-{cyclopentyl-[(4-guanidinocarb...)
Show SMILES NC(=N)NC(=O)c1ccc(NOC(=O)CN(C2CCCC2)C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1
Show InChI InChI=1S/C26H38N6O6/c27-26(28)30-24(36)18-10-12-19(13-11-18)31-38-23(35)16-32(20-8-4-5-9-20)25(37)21(29-15-22(33)34)14-17-6-2-1-3-7-17/h10-13,17,20-21,29,31H,1-9,14-16H2,(H,33,34)(H4,27,28,30,36)/t21-/m1/s1
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n/an/a 1.00E+5n/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))
BDBM50073314
PNG
(CHEMBL331930 | [(R)-2-Cyclohexyl-1-(cyclopentyl-{[...)
Show SMILES OC(=O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CCNCC1)C1CCCC1
Show InChI InChI=1S/C24H42N4O5/c29-22(30)16-26-21(14-18-6-2-1-3-7-18)24(32)28(20-8-4-5-9-20)17-23(31)33-27-15-19-10-12-25-13-11-19/h18-21,25-27H,1-17H2,(H,29,30)/t21-/m1/s1
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n/an/a 1.33E+5n/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
* indicates data uncertainty>20%