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Compile Data Set for Download or QSAR

Found 474 hits with Last Name = 'wang' and Initial = 'sy'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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))
BDBM50291355
PNG
(1-[3-[4-amino(amineimino)methylphenyl]-2-(2-anthry...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C30H33N5O3S/c31-29(33-32)22-11-9-21(10-12-22)17-28(30(36)35-15-5-1-2-6-16-35)34-39(37,38)27-14-13-25-18-23-7-3-4-8-24(23)19-26(25)20-27/h3-4,7-14,18-20,28,34H,1-2,5-6,15-17,32H2,(H2,31,33)/t28-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
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
Thrombin


(Bos taurus (Bovine))
BDBM50069297
PNG
(1-[3-[4-amino(amineimino)methylphenyl]-2-(2-naphth...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C26H31N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,30H,1-2,5-6,15-17,28H2,(H2,27,29)/t24-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin


(Bos taurus (Bovine))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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6.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin


(Bos taurus (Bovine))
BDBM50291363
PNG
(CHEMBL354307 | N-[(R)-2-Azepan-1-yl-1-(4-carbamimi...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C28H33N5O4S/c29-27(30)22-11-9-20(10-12-22)17-25(28(35)33-15-5-1-2-6-16-33)32-26(34)19-31-38(36,37)24-14-13-21-7-3-4-8-23(21)18-24/h3-4,7-14,18,25,31H,1-2,5-6,15-17,19H2,(H3,29,30)(H,32,34)/t25-/m1/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin


(Bos taurus (Bovine))
BDBM50291361
PNG
(4-[(S)-3-Azepan-1-yl-2-(naphthalene-2-sulfonylamin...)
Show SMILES CN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C27H32N4O3S/c1-29-26(28)22-12-10-20(11-13-22)18-25(27(32)31-16-6-2-3-7-17-31)30-35(33,34)24-15-14-21-8-4-5-9-23(21)19-24/h4-5,8-15,19,25,30H,2-3,6-7,16-18H2,1H3,(H2,28,29)/t25-/m0/s1
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46n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50291357
PNG
(4-[(S)-2-(Anthracene-2-sulfonylamino)-3-azepan-1-y...)
Show SMILES NC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C30H32N4O3S/c31-29(32)22-11-9-21(10-12-22)17-28(30(35)34-15-5-1-2-6-16-34)33-38(36,37)27-14-13-25-18-23-7-3-4-8-24(23)19-26(25)20-27/h3-4,7-14,18-20,28,33H,1-2,5-6,15-17H2,(H3,31,32)/t28-/m0/s1
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50291358
PNG
(4-[(S)-3-Azepan-1-yl-2-(naphthalene-2-sulfonylamin...)
Show SMILES NC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C26H30N4O3S/c27-25(28)21-11-9-19(10-12-21)17-24(26(31)30-15-5-1-2-6-16-30)29-34(32,33)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,29H,1-2,5-6,15-17H2,(H3,27,28)/t24-/m0/s1
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52n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin


Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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120n/an/an/an/an/an/a6.5n/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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120n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 P86Q)


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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130n/an/an/an/an/an/a6.5n/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P/R149H/A150R/S151A)


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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180n/an/an/an/an/an/a6.5n/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 M178L)


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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200n/an/an/an/an/an/a6.5n/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(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
Thrombin


(Bos taurus (Bovine))
BDBM50069295
PNG
(CHEMBL348175 | N-methyl-N-cyclopropyl-3-(4-hydrazo...)
Show SMILES CN(C1CC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H27N5O3S/c1-29(20-11-12-20)24(30)22(14-16-6-8-18(9-7-16)23(25)27-26)28-33(31,32)21-13-10-17-4-2-3-5-19(17)15-21/h2-10,13,15,20,22,28H,11-12,14,26H2,1H3,(H2,25,27)/t22-/m0/s1
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247n/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
Acyl-protein thioesterase 1 (APT1 I75L/S82A)


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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280n/an/an/an/an/an/a6.5n/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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280n/an/an/an/an/an/a6.5n/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50076737
PNG
((S)-5-(4-Amino-phenyl)-2-(naphthalene-2-sulfonylam...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](CC#Cc1ccc(N)cc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H29N3O3S/c1-30(24-10-4-5-11-24)27(31)26(12-6-7-20-13-16-23(28)17-14-20)29-34(32,33)25-18-15-21-8-2-3-9-22(21)19-25/h2-3,8-9,13-19,24,26,29H,4-5,10-12,28H2,1H3/t26-/m0/s1
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290n/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
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