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PubMed code 9934475

Compile data set for download or QSAR
Found 30 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073296
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES CNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O4S/c1-33-26-9-7-25(8-10-26)20-29(31(39)37-17-13-23(11-15-32)14-18-37)36-42(40,41)30-21-34-16-12-28(30)35-27(22-38)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,27,29,33,36,38H,11,13-15,17-20,22H2,1H3,(H,34,35)/t27-,29-/m0/s1
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12n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073308
PNG
(4-[(R)-2-(4-Methoxy-phenyl)-1-methyl-ethylamino]-p...)
Show SMILES COc1ccc(C[C@@H](C)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O4S/c1-22(19-24-5-9-27(41-2)10-6-24)35-28-12-16-34-21-30(28)42(39,40)36-29(20-25-3-7-26(33)8-4-25)31(38)37-17-13-23(11-15-32)14-18-37/h3-10,12,16,21-23,29,36H,11,13-15,17-20,33H2,1-2H3,(H,34,35)/t22-,29+/m1/s1
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15n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073307
PNG
(4-((R)-1-Methyl-2-phenyl-ethylamino)-pyridine-3-su...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H38FN5O3S/c1-22(19-24-5-3-2-4-6-24)34-27-12-16-33-21-29(27)40(38,39)35-28(20-25-7-9-26(32)10-8-25)30(37)36-17-13-23(11-15-31)14-18-36/h2-10,12,16,21-23,28,35H,11,13-15,17-20,32H2,1H3,(H,33,34)/t22-,28+/m1/s1
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18n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073302
PNG
(4-((S)-2-Cyclohexyl-1-hydroxymethyl-ethylamino)-py...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)CC2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C30H44FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h6-9,11,15,20,22-23,26,28,35,37H,1-5,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1
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18n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073297
PNG
(4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCC(O)CC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,33-/m0/s1
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19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073290
PNG
(4-{(S)-1-Benzyl-2-[bis-(2-methoxy-ethyl)-amino]-et...)
Show SMILES COCCN(CCOC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C36H51FN6O5S/c1-47-22-20-42(21-23-48-2)27-32(24-29-6-4-3-5-7-29)40-33-13-17-39-26-35(33)49(45,46)41-34(25-30-8-10-31(38)11-9-30)36(44)43-18-14-28(12-16-37)15-19-43/h3-11,13,17,26,28,32,34,41H,12,14-16,18-25,27,38H2,1-2H3,(H,39,40)/t32-,34-/m0/s1
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19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073283
PNG
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)
Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1
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19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073298
PNG
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
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22n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073287
PNG
(4-[(S)-2-(4-Acetyl-piperazin-1-yl)-1-benzyl-ethyla...)
Show SMILES CC(=O)N1CCN(C[C@H](Cc2ccccc2)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)CC1
Show InChI InChI=1S/C36H48FN7O4S/c1-27(45)43-21-19-42(20-22-43)26-32(23-29-5-3-2-4-6-29)40-33-12-16-39-25-35(33)49(47,48)41-34(24-30-7-9-31(38)10-8-30)36(46)44-17-13-28(11-15-37)14-18-44/h2-10,12,16,25,28,32,34,41H,11,13-15,17-24,26,38H2,1H3,(H,39,40)/t32-,34-/m0/s1
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24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073294
PNG
(4-((S)-1-Benzyl-2-dimethylamino-ethylamino)-pyridi...)
Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C32H43FN6O3S/c1-38(2)23-28(20-25-6-4-3-5-7-25)36-29-13-17-35-22-31(29)43(41,42)37-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,22,24,28,30,37H,12,14-16,18-21,23,34H2,1-2H3,(H,35,36)/t28-,30-/m0/s1
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24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073305
PNG
(4-((S)-1-Benzyl-2-piperidin-1-yl-ethylamino)-pyrid...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCCCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C35H47FN6O3S/c36-17-13-27-15-21-42(22-16-27)35(43)33(24-29-9-11-30(37)12-10-29)40-46(44,45)34-25-38-18-14-32(34)39-31(23-28-7-3-1-4-8-28)26-41-19-5-2-6-20-41/h1,3-4,7-12,14,18,25,27,31,33,40H,2,5-6,13,15-17,19-24,26,37H2,(H,38,39)/t31-,33-/m0/s1
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25n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073306
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCCl)CC2)cc1
Show InChI InChI=1S/C30H38ClN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1
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27n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073299
PNG
(4-((S)-2-Cyclohexyl-1-methylaminomethyl-ethylamino...)
Show SMILES CNC[C@H](CC1CCCCC1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H47FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h7-10,12,16,22-24,27,29,34,37H,2-6,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/m0/s1
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33n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073288
PNG
(4-((S)-1-Methylaminomethyl-2-phenyl-ethylamino)-py...)
Show SMILES CNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H41FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h2-10,12,16,22-23,27,29,34,37H,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/m0/s1
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35n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073304
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES COc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1
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36n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073295
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1
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39n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073293
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H37FN4O5S/c31-14-10-22-12-16-35(17-13-22)30(38)28(19-24-6-8-26(37)9-7-24)34-41(39,40)29-20-32-15-11-27(29)33-25(21-36)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,25,28,34,36-37H,10,12-14,16-19,21H2,(H,32,33)/t25-,28-/m0/s1
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41n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073286
PNG
(4-((S)-1-Butylaminomethyl-2-phenyl-ethylamino)-pyr...)
Show SMILES CCCCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C34H47FN6O3S/c1-2-3-18-37-24-30(22-27-7-5-4-6-8-27)39-31-14-19-38-25-33(31)45(43,44)40-32(23-28-9-11-29(36)12-10-28)34(42)41-20-15-26(13-17-35)16-21-41/h4-12,14,19,25-26,30,32,37,40H,2-3,13,15-18,20-24,36H2,1H3,(H,38,39)/t30-,32-/m0/s1
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43n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073309
PNG
(4-((S)-1-Benzyl-2-diethylamino-ethylamino)-pyridin...)
Show SMILES CCN(CC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C34H47FN6O3S/c1-3-40(4-2)25-30(22-27-8-6-5-7-9-27)38-31-15-19-37-24-33(31)45(43,44)39-32(23-28-10-12-29(36)13-11-28)34(42)41-20-16-26(14-18-35)17-21-41/h5-13,15,19,24,26,30,32,39H,3-4,14,16-18,20-23,25,36H2,1-2H3,(H,37,38)/t30-,32-/m0/s1
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45n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073303
PNG
(4-((S)-2-Phenyl-1-propylaminomethyl-ethylamino)-py...)
Show SMILES CCCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C33H45FN6O3S/c1-2-17-36-23-29(21-26-6-4-3-5-7-26)38-30-13-18-37-24-32(30)44(42,43)39-31(22-27-8-10-28(35)11-9-27)33(41)40-19-14-25(12-16-34)15-20-40/h3-11,13,18,24-25,29,31,36,39H,2,12,14-17,19-23,35H2,1H3,(H,37,38)/t29-,31-/m0/s1
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47n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073300
PNG
(4-((S)-1-Benzyl-2-pyrrolidin-1-yl-ethylamino)-pyri...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C34H45FN6O3S/c35-16-12-26-14-20-41(21-15-26)34(42)32(23-28-8-10-29(36)11-9-28)39-45(43,44)33-24-37-17-13-31(33)38-30(25-40-18-4-5-19-40)22-27-6-2-1-3-7-27/h1-3,6-11,13,17,24,26,30,32,39H,4-5,12,14-16,18-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
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48n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073285
PNG
(4-[(S)-2-(3,4-Dimethoxy-phenyl)-1-hydroxymethyl-et...)
Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1OC
Show InChI InChI=1S/C32H42FN5O6S/c1-43-29-8-5-24(19-30(29)44-2)17-26(21-39)36-27-10-14-35-20-31(27)45(41,42)37-28(18-23-3-6-25(34)7-4-23)32(40)38-15-11-22(9-13-33)12-16-38/h3-8,10,14,19-20,22,26,28,37,39H,9,11-13,15-18,21,34H2,1-2H3,(H,35,36)/t26-,28-/m0/s1
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49n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073292
PNG
(4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C32H42FN5O5S/c33-14-10-24-12-16-38(17-13-24)32(40)30(21-26-6-8-27(34)9-7-26)37-44(41,42)31-22-35-15-11-29(31)36-28(23-43-19-18-39)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,28,30,37,39H,10,12-14,16-21,23,34H2,(H,35,36)/t28-,30-/m0/s1
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49n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073282
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H36F2N4O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21H2,(H,33,34)/t26-,28-/m0/s1
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65n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073291
PNG
(4-{(S)-1-[(2-Hydroxy-ethylamino)-methyl]-2-phenyl-...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CNCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C32H43FN6O4S/c33-14-10-24-12-17-39(18-13-24)32(41)30(21-26-6-8-27(34)9-7-26)38-44(42,43)31-23-35-15-11-29(31)37-28(22-36-16-19-40)20-25-4-2-1-3-5-25/h1-9,11,15,23-24,28,30,36,38,40H,10,12-14,16-22,34H2,(H,35,37)/t28-,30-/m0/s1
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72n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073284
PNG
(4-[(S)-1-Benzyl-2-(3-oxo-piperazin-1-yl)-ethylamin...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCNC(=O)C2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C34H44FN7O4S/c35-14-10-25-12-17-42(18-13-25)34(44)31(21-27-6-8-28(36)9-7-27)40-47(45,46)32-22-37-15-11-30(32)39-29(20-26-4-2-1-3-5-26)23-41-19-16-38-33(43)24-41/h1-9,11,15,22,25,29,31,40H,10,12-14,16-21,23-24,36H2,(H,37,39)(H,38,43)/t29-,31-/m0/s1
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90n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073289
PNG
(4-((S)-1-Ethylaminomethyl-2-phenyl-ethylamino)-pyr...)
Show SMILES CCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C32H43FN6O3S/c1-2-35-22-28(20-25-6-4-3-5-7-25)37-29-13-17-36-23-31(29)43(41,42)38-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,23-24,28,30,35,38H,2,12,14-16,18-22,34H2,1H3,(H,36,37)/t28-,30-/m0/s1
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99n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073301
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H37FN4O4S/c31-15-11-23-13-17-35(18-14-23)30(37)28(20-25-9-5-2-6-10-25)34-40(38,39)29-21-32-16-12-27(29)33-26(22-36)19-24-7-3-1-4-8-24/h1-10,12,16,21,23,26,28,34,36H,11,13-15,17-20,22H2,(H,32,33)/t26-,28-/m0/s1
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100n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073281
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1
Show InChI InChI=1S/C30H39N5O4S/c1-2-22-13-16-35(17-14-22)30(37)28(19-24-8-10-25(31)11-9-24)34-40(38,39)29-20-32-15-12-27(29)33-26(21-36)18-23-6-4-3-5-7-23/h3-12,15,20,22,26,28,34,36H,2,13-14,16-19,21,31H2,1H3,(H,32,33)/t26-,28-/m0/s1
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110n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073280
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCO)CC2)cc1
Show InChI InChI=1S/C30H39N5O5S/c31-25-8-6-24(7-9-25)19-28(30(38)35-15-11-22(12-16-35)13-17-36)34-41(39,40)29-20-32-14-10-27(29)33-26(21-37)18-23-4-2-1-3-5-23/h1-10,14,20,22,26,28,34,36-37H,11-13,15-19,21,31H2,(H,32,33)/t26-,28-/m0/s1
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634n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.


Bioorg Med Chem Lett 8: 3583-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00640-4
BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%