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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50035218   
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))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of thrombin catalytic activity


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107445
PNG
((S)-4-((S)-2-{[((S)-1-Carbamimidoyl-piperidine-3-c...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C27H36N6O6S/c1-39-24(34)15-23(31-40(37,38)22-11-10-18-6-2-3-7-19(18)14-22)26(36)33-13-5-9-21(33)16-30-25(35)20-8-4-12-32(17-20)27(28)29/h2-3,6-7,10-11,14,20-21,23,31H,4-5,8-9,12-13,15-17H2,1H3,(H3,28,29)(H,30,35)/t20-,21-,23-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107455
PNG
(4-Carbamimidoyl-N-{(S)-1-[(S)-3-hydroxy-2-(naphtha...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29N5O5S/c27-24(28)18-7-9-19(10-8-18)25(33)29-15-21-6-3-13-31(21)26(34)23(16-32)30-37(35,36)22-12-11-17-4-1-2-5-20(17)14-22/h1-2,4-5,7-12,14,21,23,30,32H,3,6,13,15-16H2,(H3,27,28)(H,29,33)/t21-,23-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rt after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107446
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES NC(=N)N1CCCC(C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19?,20-,22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rat after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107442
PNG
(6-Guanidino-hexanoic acid {(S)-1-[(S)-3-hydroxy-2-...)
Show SMILES NC(=N)NCCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H36N6O5S/c26-25(27)28-13-5-1-2-10-23(33)29-16-20-9-6-14-31(20)24(34)22(17-32)30-37(35,36)21-12-11-18-7-3-4-8-19(18)15-21/h3-4,7-8,11-12,15,20,22,30,32H,1-2,5-6,9-10,13-14,16-17H2,(H,29,33)(H4,26,27,28)/t20-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107434
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C25H34N6O4S/c1-17(29-36(34,35)22-11-10-18-6-2-3-7-19(18)14-22)24(33)31-13-5-9-21(31)15-28-23(32)20-8-4-12-30(16-20)25(26)27/h2-3,6-7,10-11,14,17,20-21,29H,4-5,8-9,12-13,15-16H2,1H3,(H3,26,27)(H,28,32)/t17-,20-,21-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107453
PNG
(5-Guanidino-pentanoic acid {(S)-1-[(S)-3-hydroxy-2...)
Show SMILES NC(=N)NCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H34N6O5S/c25-24(26)27-12-4-3-9-22(32)28-15-19-8-5-13-30(19)23(33)21(16-31)29-36(34,35)20-11-10-17-6-1-2-7-18(17)14-20/h1-2,6-7,10-11,14,19,21,29,31H,3-5,8-9,12-13,15-16H2,(H,28,32)(H4,25,26,27)/t19-,21-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107449
PNG
(1-Carbamimidoyl-piperidine-4-carboxylic acid {(S)-...)
Show SMILES NC(=N)N1CCC(CC1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-12-9-18(10-13-30)23(33)28-15-20-6-3-11-31(20)24(34)22(16-32)29-37(35,36)21-8-7-17-4-1-2-5-19(17)14-21/h1-2,4-5,7-8,14,18,20,22,29,32H,3,6,9-13,15-16H2,(H3,26,27)(H,28,33)/t20-,22-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107447
PNG
(2-(1-Carbamimidoyl-piperidin-4-yl)-N-{(S)-1-[(S)-3...)
Show SMILES NC(=N)N1CCC(CC(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C26H36N6O5S/c27-26(28)31-12-9-18(10-13-31)14-24(34)29-16-21-6-3-11-32(21)25(35)23(17-33)30-38(36,37)22-8-7-19-4-1-2-5-20(19)15-22/h1-2,4-5,7-8,15,18,21,23,30,33H,3,6,9-14,16-17H2,(H3,27,28)(H,29,34)/t21-,23-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107439
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H32N6O4S/c25-24(26)29-11-3-7-19(16-29)23(32)27-14-20-8-4-12-30(20)22(31)15-28-35(33,34)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,28H,3-4,7-8,11-12,14-16H2,(H3,25,26)(H,27,32)/t19-,20-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107444
PNG
(4-Guanidino-N-{(S)-1-[(S)-3-hydroxy-2-(naphthalene...)
Show SMILES NC(=N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50451350
PNG
(CHEMBL2111938)
Show SMILES CC(O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C26H36N6O5S/c1-17(33)23(30-38(36,37)22-11-10-18-6-2-3-7-19(18)14-22)25(35)32-13-5-9-21(32)15-29-24(34)20-8-4-12-31(16-20)26(27)28/h2-3,6-7,10-11,14,17,20-21,23,30,33H,4-5,8-9,12-13,15-16H2,1H3,(H3,27,28)(H,29,34)/t17?,20-,21-,23+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rat after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107450
PNG
((R)-1-Carbamimidoyl-piperidine-3-carboxylic acid {...)
Show SMILES NC(=N)N1CCC[C@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20+,22+/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107441
PNG
((2S,4S)-1-[(S)-3-Hydroxy-2-(naphthalene-2-sulfonyl...)
Show SMILES C[C@H]1CCN([C@@H](C1)C(=O)NCCCCNC(N)=N)C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H36N6O5S/c1-17-10-13-31(22(14-17)23(33)28-11-4-5-12-29-25(26)27)24(34)21(16-32)30-37(35,36)20-9-8-18-6-2-3-7-19(18)15-20/h2-3,6-9,15,17,21-22,30,32H,4-5,10-14,16H2,1H3,(H,28,33)(H4,26,27,29)/t17-,21-,22-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107448
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES CC(O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C26H36N6O5S/c1-17(33)23(30-38(36,37)22-11-10-18-6-2-3-7-19(18)14-22)25(35)32-13-5-9-21(32)15-29-24(34)20-8-4-12-31(16-20)26(27)28/h2-3,6-7,10-11,14,17,20-21,23,30,33H,4-5,8-9,12-13,15-16H2,1H3,(H3,27,28)(H,29,34)/t17?,20-,21-,23-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107440
PNG
(CHEMBL136076 | Naphthalene-2-sulfonic acid {(S)-2-...)
Show SMILES NC(=N)NCCCCSC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H33N5O4S2/c24-23(25)26-11-3-4-13-33-16-19-8-5-12-28(19)22(30)21(15-29)27-34(31,32)20-10-9-17-6-1-2-7-18(17)14-20/h1-2,6-7,9-10,14,19,21,27,29H,3-5,8,11-13,15-16H2,(H4,24,25,26)/t19-,21-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107451
PNG
((2R,4R)-1-[(S)-3-Hydroxy-2-(naphthalene-2-sulfonyl...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(=O)NCCCCNC(N)=N)C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H36N6O5S/c1-17-10-13-31(22(14-17)23(33)28-11-4-5-12-29-25(26)27)24(34)21(16-32)30-37(35,36)20-9-8-18-6-2-3-7-19(18)15-20/h2-3,6-9,15,17,21-22,30,32H,4-5,10-14,16H2,1H3,(H,28,33)(H4,26,27,29)/t17-,21+,22-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107438
PNG
((S)-1-[(S)-3-Hydroxy-2-(naphthalene-2-sulfonylamin...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H32N6O5S/c24-23(25)27-12-4-3-11-26-21(31)20-8-5-13-29(20)22(32)19(15-30)28-35(33,34)18-10-9-16-6-1-2-7-17(16)14-18/h1-2,6-7,9-10,14,19-20,28,30H,3-5,8,11-13,15H2,(H,26,31)(H4,24,25,27)/t19-,20-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107443
PNG
((2S,4S)-4-Methyl-1-[2-(naphthalene-2-sulfonylamino...)
Show SMILES C[C@H]1CCN([C@@H](C1)C(=O)NCCCCNC(N)=N)C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H34N6O4S/c1-17-10-13-30(21(14-17)23(32)27-11-4-5-12-28-24(25)26)22(31)16-29-35(33,34)20-9-8-18-6-2-3-7-19(18)15-20/h2-3,6-9,15,17,21,29H,4-5,10-14,16H2,1H3,(H,27,32)(H4,25,26,28)/t17-,21-/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rt after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107436
PNG
(CHEMBL344825 | Naphthalene-2-sulfonic acid {(S)-2-...)
Show SMILES NC(=N)NCCCSC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H31N5O4S2/c23-22(24)25-10-4-12-32-15-18-7-3-11-27(18)21(29)20(14-28)26-33(30,31)19-9-8-16-5-1-2-6-17(16)13-19/h1-2,5-6,8-9,13,18,20,26,28H,3-4,7,10-12,14-15H2,(H4,23,24,25)/t18-,20-/m0/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107454
PNG
(7-Guanidino-heptanoic acid {(S)-1-[(S)-3-hydroxy-2...)
Show SMILES NC(=N)NCCCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H38N6O5S/c27-26(28)29-14-6-2-1-3-11-24(34)30-17-21-10-7-15-32(21)25(35)23(18-33)31-38(36,37)22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16,21,23,31,33H,1-3,6-7,10-11,14-15,17-18H2,(H,30,34)(H4,27,28,29)/t21-,23-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107437
PNG
((2R,4R)-4-Methyl-1-[2-(naphthalene-2-sulfonylamino...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(=O)NCCCCNC(N)=N)C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H34N6O4S/c1-17-10-13-30(21(14-17)23(32)27-11-4-5-12-28-24(25)26)22(31)16-29-35(33,34)20-9-8-18-6-2-3-7-19(18)15-20/h2-3,6-9,15,17,21,29H,4-5,10-14,16H2,1H3,(H,27,32)(H4,25,26,28)/t17-,21-/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair