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Compile Data Set for Download or QSAR

Found 118 hits from Biotech Research Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50080882
PNG
(Benzamidrazone analogue | CHEMBL312244)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=NN)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C27H33N5O4S/c1-32(22-5-3-4-6-22)27(33)25(15-18-7-9-19(10-8-18)26(28)30-29)31-37(34,35)24-14-12-20-16-23(36-2)13-11-21(20)17-24/h7-14,16-17,22,25,31H,3-6,15,29H2,1-2H3,(H2,28,30)/t25-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080879
PNG
(Benzamidrazone analogue | CHEMBL82057)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2CCCCc2c1
Show InChI InChI=1S/C26H35N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h10-15,17,22,24,30H,2-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080883
PNG
(Benzamidrazone analogue | CHEMBL310664)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=NN)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H35N5O3S/c1-3-6-18-11-15-22(16-12-18)34(32,33)29-23(25(31)30(2)21-7-4-5-8-21)17-19-9-13-20(14-10-19)24(26)28-27/h9-16,21,23,29H,3-8,17,27H2,1-2H3,(H2,26,28)/t23-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080885
PNG
(Benzamidrazone analogue | CHEMBL79304)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1F)C(N)=NN)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C27H32FN5O4S/c1-33(21-5-3-4-6-21)27(34)25(16-19-7-8-20(15-24(19)28)26(29)31-30)32-38(35,36)23-12-10-17-13-22(37-2)11-9-18(17)14-23/h7-15,21,25,32H,3-6,16,30H2,1-2H3,(H2,29,31)/t25-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070780
PNG
((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H30N4O4S2/c1-29(18-5-3-4-6-18)25(30)22(15-20-10-12-23(34-20)24(26)27)28-35(31,32)21-11-8-16-13-19(33-2)9-7-17(16)14-21/h7-14,18,22,28H,3-6,15H2,1-2H3,(H3,26,27)/t22-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080888
PNG
(Benzamidrazone analogue | CHEMBL84454)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1F)C(N)=NN)NS(=O)(=O)c1ccc2CCCCc2c1
Show InChI InChI=1S/C26H34FN5O3S/c1-32(21-8-4-5-9-21)26(33)24(16-19-10-11-20(15-23(19)27)25(28)30-29)31-36(34,35)22-13-12-17-6-2-3-7-18(17)14-22/h10-15,21,24,31H,2-9,16,29H2,1H3,(H2,28,30)/t24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070785
PNG
((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C23H32N4O3S2/c1-3-6-16-9-12-19(13-10-16)32(29,30)26-20(15-18-11-14-21(31-18)22(24)25)23(28)27(2)17-7-4-5-8-17/h9-14,17,20,26H,3-8,15H2,1-2H3,(H3,24,25)/t20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080886
PNG
(Benzamidrazone analogue | CHEMBL313296)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1F)C(N)=NN)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H34FN5O3S/c1-3-6-17-9-13-21(14-10-17)35(33,34)30-23(25(32)31(2)20-7-4-5-8-20)16-18-11-12-19(15-22(18)26)24(27)29-28/h9-15,20,23,30H,3-8,16,28H2,1-2H3,(H2,27,29)/t23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070782
PNG
((S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-met...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H34N4O3S/c1-3-6-18-11-15-22(16-12-18)33(31,32)28-23(25(30)29(2)21-7-4-5-8-21)17-19-9-13-20(14-10-19)24(26)27/h9-16,21,23,28H,3-8,17H2,1-2H3,(H3,26,27)/t23-/m0/s1
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0.840n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080884
PNG
(Benzamidrazone analogue | CHEMBL314189)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(C(N)=NN)c(F)c1)NS(=O)(=O)c1ccc2CCCCc2c1
Show InChI InChI=1S/C26H34FN5O3S/c1-32(20-8-4-5-9-20)26(33)24(15-17-10-13-22(23(27)14-17)25(28)30-29)31-36(34,35)21-12-11-18-6-2-3-7-19(18)16-21/h10-14,16,20,24,31H,2-9,15,29H2,1H3,(H2,28,30)/t24-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080880
PNG
(Benzamidrazone analogue | CHEMBL312011)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(C(N)=NN)c(F)c1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H34FN5O3S/c1-3-6-17-9-12-20(13-10-17)35(33,34)30-23(25(32)31(2)19-7-4-5-8-19)16-18-11-14-21(22(26)15-18)24(27)29-28/h9-15,19,23,30H,3-8,16,28H2,1-2H3,(H2,27,29)/t23-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080881
PNG
(Benzamidrazone analogue | CHEMBL82072)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1F)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30FN5O3S/c1-32(21-8-4-5-9-21)26(33)24(16-19-10-11-20(15-23(19)27)25(28)30-29)31-36(34,35)22-13-12-17-6-2-3-7-18(17)14-22/h2-3,6-7,10-15,21,24,31H,4-5,8-9,16,29H2,1H3,(H2,28,30)/t24-/m0/s1
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2n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070784
PNG
((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(s1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H28N4O3S2/c1-28(18-8-4-5-9-18)24(29)21(15-19-11-13-22(32-19)23(25)26)27-33(30,31)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,27H,4-5,8-9,15H2,1H3,(H3,25,26)/t21-/m0/s1
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3n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071729
PNG
(CHEMBL313826 | Naphthalene-2-sulfonic acid [(S)-1-...)
Show SMILES NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C25H29N3O3S/c26-18-20-10-8-19(9-11-20)16-24(25(29)28-14-4-1-5-15-28)27-32(30,31)23-13-12-21-6-2-3-7-22(21)17-23/h2-3,6-13,17,24,27H,1,4-5,14-16,18,26H2/t24-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071723
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2CCCCCc2c1
Show InChI InChI=1S/C27H37N3O3S/c1-30(24-9-5-6-10-24)27(31)26(17-20-11-13-21(19-28)14-12-20)29-34(32,33)25-16-15-22-7-3-2-4-8-23(22)18-25/h11-16,18,24,26,29H,2-10,17,19,28H2,1H3/t26-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50069292
PNG
(CHEMBL156082 | N-ethyl-N-cyclopentyl-3-(4-hydrazon...)
Show SMILES CCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H33N5O3S/c1-2-32(23-9-5-6-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-3-4-8-22(20)18-24/h3-4,7-8,11-16,18,23,25,31H,2,5-6,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076722
PNG
((S)-5-(4-Methylamino-phenyl)-2-(5,6,7,8-tetrahydro...)
Show SMILES CNc1ccc(cc1)C#CC[C@H](NS(=O)(=O)c1ccc2CCCCc2c1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C28H35N3O3S/c1-29-24-17-14-21(15-18-24)8-7-13-27(28(32)31(2)25-11-5-6-12-25)30-35(33,34)26-19-16-22-9-3-4-10-23(22)20-26/h14-20,25,27,29-30H,3-6,9-13H2,1-2H3/t27-/m0/s1
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5n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 9: 1013-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00125-0
BindingDB Entry DOI: 10.7270/Q298866C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50080887
PNG
(Benzamidrazone analogue | CHEMBL83205)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(C(N)=NN)c(F)c1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30FN5O3S/c1-32(20-8-4-5-9-20)26(33)24(15-17-10-13-22(23(27)14-17)25(28)30-29)31-36(34,35)21-12-11-18-6-2-3-7-19(18)16-21/h2-3,6-7,10-14,16,20,24,31H,4-5,8-9,15,29H2,1H3,(H2,28,30)/t24-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.


Bioorg Med Chem Lett 9: 2483-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00412-6
BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071725
PNG
((S)-3-(4-Aminomethyl-phenyl)-2-(anthracene-2-sulfo...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1
Show InChI InChI=1S/C30H33N3O3S/c1-33(27-8-4-5-9-27)30(34)29(16-21-10-12-22(20-31)13-11-21)32-37(35,36)28-15-14-25-17-23-6-2-3-7-24(23)18-26(25)19-28/h2-3,6-7,10-15,17-19,27,29,32H,4-5,8-9,16,20,31H2,1H3/t29-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071722
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(6-me...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C27H33N3O4S/c1-30(23-5-3-4-6-23)27(31)26(15-19-7-9-20(18-28)10-8-19)29-35(32,33)25-14-12-21-16-24(34-2)13-11-22(21)17-25/h7-14,16-17,23,26,29H,3-6,15,18,28H2,1-2H3/t26-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070783
PNG
((S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-met...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3S/c1-30(22-8-4-5-9-22)26(31)24(16-18-10-12-20(13-11-18)25(27)28)29-34(32,33)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,29H,4-5,8-9,16H2,1H3,(H3,27,28)/t24-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070783
PNG
((S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-met...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3S/c1-30(22-8-4-5-9-22)26(31)24(16-18-10-12-20(13-11-18)25(27)28)29-34(32,33)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,29H,4-5,8-9,16H2,1H3,(H3,27,28)/t24-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076730
PNG
((S)-5-(4-Methylamino-phenyl)-2-(4-propyl-benzenesu...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](CC#Cc1ccc(NC)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C27H35N3O3S/c1-4-8-21-15-19-25(20-16-21)34(32,33)29-26(27(31)30(3)24-10-5-6-11-24)12-7-9-22-13-17-23(28-2)18-14-22/h13-20,24,26,28-29H,4-6,8,10-12H2,1-3H3/t26-/m0/s1
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8n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 9: 1013-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00125-0
BindingDB Entry DOI: 10.7270/Q298866C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069055
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H35N3O3S/c1-3-6-19-13-15-23(16-14-19)32(30,31)27-24(17-20-9-11-21(18-26)12-10-20)25(29)28(2)22-7-4-5-8-22/h9-16,22,24,27H,3-8,17-18,26H2,1-2H3/t24-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071726
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2CCCCc2c1
Show InChI InChI=1S/C26H35N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h10-15,17,23,25,28H,2-9,16,18,27H2,1H3/t25-/m0/s1
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10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069055
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H35N3O3S/c1-3-6-19-13-15-23(16-14-19)32(30,31)27-24(17-20-9-11-21(18-26)12-10-20)25(29)28(2)22-7-4-5-8-22/h9-16,22,24,27H,3-8,17-18,26H2,1-2H3/t24-/m0/s1
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10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin


Bioorg Med Chem Lett 8: 735-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00114-0
BindingDB Entry DOI: 10.7270/Q2668C95
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071724
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(5-di...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C28H36N4O3S/c1-31(2)26-12-6-11-24-23(26)10-7-13-27(24)36(34,35)30-25(18-20-14-16-21(19-29)17-15-20)28(33)32(3)22-8-4-5-9-22/h6-7,10-17,22,25,30H,4-5,8-9,18-19,29H2,1-3H3/t25-/m0/s1
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11n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069053
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h2-3,6-7,10-15,17,23,25,28H,4-5,8-9,16,18,27H2,1H3/t25-/m0/s1
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18n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076724
PNG
((S)-5-(4-Methylamino-phenyl)-2-(naphthalene-2-sulf...)
Show SMILES CNc1ccc(cc1)C#CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C28H31N3O3S/c1-29-24-17-14-21(15-18-24)8-7-13-27(28(32)31(2)25-11-5-6-12-25)30-35(33,34)26-19-16-22-9-3-4-10-23(22)20-26/h3-4,9-10,14-20,25,27,29-30H,5-6,11-13H2,1-2H3/t27-/m0/s1
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19n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 9: 1013-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00125-0
BindingDB Entry DOI: 10.7270/Q298866C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071721
PNG
((S)-3-(4-Aminomethyl-phenyl)-2-(4-cyclohexyl-benze...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C28H39N3O3S/c1-31(25-9-5-6-10-25)28(32)27(19-21-11-13-22(20-29)14-12-21)30-35(33,34)26-17-15-24(16-18-26)23-7-3-2-4-8-23/h11-18,23,25,27,30H,2-10,19-20,29H2,1H3/t27-/m0/s1
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20n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076725
PNG
((S)-2-(6-Methoxy-naphthalene-2-sulfonylamino)-5-(4...)
Show SMILES CNc1ccc(cc1)C#CC[C@H](NS(=O)(=O)c1ccc2cc(OC)ccc2c1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C29H33N3O4S/c1-30-24-15-11-21(12-16-24)7-6-10-28(29(33)32(2)25-8-4-5-9-25)31-37(34,35)27-18-14-22-19-26(36-3)17-13-23(22)20-27/h11-20,25,28,30-31H,4-5,8-10H2,1-3H3/t28-/m0/s1
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27n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 9: 1013-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00125-0
BindingDB Entry DOI: 10.7270/Q298866C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076723
PNG
((S)-5-(3-Amino-4-methylamino-phenyl)-2-(naphthalen...)
Show SMILES CNc1ccc(cc1N)C#CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C28H32N4O3S/c1-30-26-17-14-20(18-25(26)29)8-7-13-27(28(33)32(2)23-11-5-6-12-23)31-36(34,35)24-16-15-21-9-3-4-10-22(21)19-24/h3-4,9-10,14-19,23,27,30-31H,5-6,11-13,29H2,1-2H3/t27-/m0/s1
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40n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 9: 1013-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00125-0
BindingDB Entry DOI: 10.7270/Q298866C
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50069293
PNG
(CHEMBL440188 | N-methyl-N-n-butyl-3-(4-hydrazonofo...)
Show SMILES CCCCN(C)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H31N5O3S/c1-3-4-15-30(2)25(31)23(16-18-9-11-20(12-10-18)24(26)28-27)29-34(32,33)22-14-13-19-7-5-6-8-21(19)17-22/h5-14,17,23,29H,3-4,15-16,27H2,1-2H3,(H2,26,28)/t23-/m0/s1
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41n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069053
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h2-3,6-7,10-15,17,23,25,28H,4-5,8-9,16,18,27H2,1H3/t25-/m0/s1
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50n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin


Bioorg Med Chem Lett 8: 735-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00114-0
BindingDB Entry DOI: 10.7270/Q2668C95
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071728
PNG
((S)-3-(4-Aminomethyl-phenyl)-2-(biphenyl-4-sulfony...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H33N3O3S/c1-31(25-9-5-6-10-25)28(32)27(19-21-11-13-22(20-29)14-12-21)30-35(33,34)26-17-15-24(16-18-26)23-7-3-2-4-8-23/h2-4,7-8,11-18,25,27,30H,5-6,9-10,19-20,29H2,1H3/t27-/m0/s1
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61n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070781
PNG
(1N-cyclopentyl-1N-methyl-3-[5-amino(aminoimino)met...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(s1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H29N5O3S2/c1-29(18-8-4-5-9-18)24(30)21(15-19-11-13-22(33-19)23(25)27-26)28-34(31,32)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,28H,4-5,8-9,15,26H2,1H3,(H2,25,27)/t21-/m0/s1
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91n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50069296
PNG
(CHEMBL347371 | N-(n-propyl)-N-cyclopentyl-3-(4-hyd...)
Show SMILES CCCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H35N5O3S/c1-2-17-33(24-9-5-6-10-24)28(34)26(18-20-11-13-22(14-12-20)27(29)31-30)32-37(35,36)25-16-15-21-7-3-4-8-23(21)19-25/h3-4,7-8,11-16,19,24,26,32H,2,5-6,9-10,17-18,30H2,1H3,(H2,29,31)/t26-/m0/s1
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93n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071727
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C25H30N4O3S2/c1-29(20-6-2-3-7-20)25(30)22(16-18-9-11-19(17-26)12-10-18)28-34(31,32)24-14-13-23(33-24)21-8-4-5-15-27-21/h4-5,8-15,20,22,28H,2-3,6-7,16-17,26H2,1H3/t22-/m0/s1
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107n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50070780
PNG
((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H30N4O4S2/c1-29(18-5-3-4-6-18)25(30)22(15-20-10-12-23(34-20)24(26)27)28-35(31,32)21-11-8-16-13-19(33-2)9-7-17(16)14-21/h7-14,18,22,28H,3-6,15H2,1-2H3,(H3,26,27)/t22-/m0/s1
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134n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine trypsin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50070785
PNG
((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C23H32N4O3S2/c1-3-6-16-9-12-19(13-10-16)32(29,30)26-20(15-18-11-14-21(31-18)22(24)25)23(28)27(2)17-7-4-5-8-17/h9-14,17,20,26H,3-8,15H2,1-2H3,(H3,24,25)/t20-/m0/s1
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150n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine trypsin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50069298
PNG
(CHEMBL434678 | N-methyl-N-cyclohexyl-3-(4-hydrazon...)
Show SMILES CN(C1CCCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H33N5O3S/c1-32(23-9-3-2-4-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-5-6-8-22(20)18-24/h5-8,11-16,18,23,25,31H,2-4,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1
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152n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50070784
PNG
((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(s1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H28N4O3S2/c1-28(18-8-4-5-9-18)24(29)21(15-19-11-13-22(32-19)23(25)26)27-33(30,31)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,27H,4-5,8-9,15H2,1H3,(H3,25,26)/t21-/m0/s1
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153n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine trypsin


Bioorg Med Chem Lett 8: 1683-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00293-5
BindingDB Entry DOI: 10.7270/Q2BG2N5D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069052
PNG
(CHEMBL164661 | Naphthalene-2-sulfonic acid [(S)-1-...)
Show SMILES NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1
Show InChI InChI=1S/C24H27N3O3S/c25-17-19-9-7-18(8-10-19)15-23(24(28)27-13-3-4-14-27)26-31(29,30)22-12-11-20-5-1-2-6-21(20)16-22/h1-2,5-12,16,23,26H,3-4,13-15,17,25H2/t23-/m0/s1
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200n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin


Bioorg Med Chem Lett 8: 735-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00114-0
BindingDB Entry DOI: 10.7270/Q2668C95
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076728
PNG
((S)-5-(3,4-Diamino-phenyl)-2-(naphthalene-2-sulfon...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](CC#Cc1ccc(N)c(N)c1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H30N4O3S/c1-31(22-10-4-5-11-22)27(32)26(12-6-7-19-13-16-24(28)25(29)17-19)30-35(33,34)23-15-14-20-8-2-3-9-21(20)18-23/h2-3,8-9,13-18,22,26,30H,4-5,10-12,28-29H2,1H3/t26-/m0/s1
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220n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 9: 1013-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00125-0
BindingDB Entry DOI: 10.7270/Q298866C
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50069299
PNG
(CHEMBL155317 | N-(n-butyl)-N-cyclopentyl-3-(4-hydr...)
Show SMILES CCCCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H37N5O3S/c1-2-3-18-34(25-10-6-7-11-25)29(35)27(19-21-12-14-23(15-13-21)28(30)32-31)33-38(36,37)26-17-16-22-8-4-5-9-24(22)20-26/h4-5,8-9,12-17,20,25,27,33H,2-3,6-7,10-11,18-19,31H2,1H3,(H2,30,32)/t27-/m0/s1
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231n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00079-1
BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
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