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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50035219   
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))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107461
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35)/t24-,25+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
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 inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
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 inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107463
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107473
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(=N)NO
Show InChI InChI=1S/C22H34N6O5S/c1-34(32,33)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)24-15-17-9-12-27(13-10-17)22(23)25-31/h2-4,6-7,17-19,26,31H,5,8-15H2,1H3,(H2,23,25)(H,24,29)/t18-,19+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50064652
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C19H30N6O2/c20-15(13-14-7-2-1-3-8-14)18(27)25-12-6-9-16(25)17(26)23-10-4-5-11-24-19(21)22/h1-3,7-8,15-16H,4-6,9-13,20H2,(H,23,26)(H4,21,22,24)/t15-,16+/m1/s1
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n/an/a 540n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107475
PNG
(CHEMBL148391 | {(R)-1-Benzyl-2-[(S)-2-(4-guanidino...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H36N6O4/c28-26(29)31-16-8-7-15-30-24(34)23-14-9-17-33(23)25(35)22(18-20-10-3-1-4-11-20)32-27(36)37-19-21-12-5-2-6-13-21/h1-6,10-13,22-23H,7-9,14-19H2,(H,30,34)(H,32,36)(H4,28,29,31)/t22-,23+/m1/s1
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n/an/a 670n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107458
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C20H32N6O4S/c1-31(29,30)25-16(14-15-8-3-2-4-9-15)19(28)26-13-7-10-17(26)18(27)23-11-5-6-12-24-20(21)22/h2-4,8-9,16-17,25H,5-7,10-14H2,1H3,(H,23,27)(H4,21,22,24)/t16-,17+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107476
PNG
(1-[(S)-2-((S)-Naphthalene-2-sulfonylamino)-3-pheny...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H36N6O4S/c30-29(31)33-17-7-6-16-32-27(36)26-13-8-18-35(26)28(37)25(19-21-9-2-1-3-10-21)34-40(38,39)24-15-14-22-11-4-5-12-23(22)20-24/h1-5,9-12,14-15,20,25-26,34H,6-8,13,16-19H2,(H,32,36)(H4,30,31,33)/t25-,26+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
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 inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107470
PNG
((S)-1-[(S)-4-Carbamoyl-2-(naphthalene-2-sulfonylam...)
Show SMILES NC(=O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C25H35N7O5S/c26-22(33)12-11-20(31-38(36,37)19-10-9-17-6-1-2-7-18(17)16-19)24(35)32-15-5-8-21(32)23(34)29-13-3-4-14-30-25(27)28/h1-2,6-7,9-10,16,20-21,31H,3-5,8,11-15H2,(H2,26,33)(H,29,34)(H4,27,28,30)/t20-,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 inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107471
PNG
((S)-1-[2-(Naphthalene-2-sulfonylamino)-acetyl]-pyr...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H30N6O4S/c23-22(24)26-12-4-3-11-25-21(30)19-8-5-13-28(19)20(29)15-27-33(31,32)18-10-9-16-6-1-2-7-17(16)14-18/h1-2,6-7,9-10,14,19,27H,3-5,8,11-13,15H2,(H,25,30)(H4,23,24,26)/t19-/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 inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107462
PNG
((S)-1-[(2S,3S)-3-Hydroxy-2-(naphthalene-2-sulfonyl...)
Show SMILES CC(O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C24H34N6O5S/c1-16(31)21(29-36(34,35)19-11-10-17-7-2-3-8-18(17)15-19)23(33)30-14-6-9-20(30)22(32)27-12-4-5-13-28-24(25)26/h2-3,7-8,10-11,15-16,20-21,29,31H,4-6,9,12-14H2,1H3,(H,27,32)(H4,25,26,28)/t16?,20-,21-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107477
PNG
((S)-1-[(2R,3R)-3-Methoxy-2-(naphthalene-2-sulfonyl...)
Show SMILES CO[C@H](C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C25H36N6O5S/c1-17(36-2)22(30-37(34,35)20-12-11-18-8-3-4-9-19(18)16-20)24(33)31-15-7-10-21(31)23(32)28-13-5-6-14-29-25(26)27/h3-4,8-9,11-12,16-17,21-22,30H,5-7,10,13-15H2,1-2H3,(H,28,32)(H4,26,27,29)/t17-,21+,22-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107472
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)cc1
Show InChI InChI=1S/C23H30N4O4S/c1-32(30,31)26-20(14-17-6-3-2-4-7-17)23(29)27-13-5-8-21(27)22(28)25-16-19-11-9-18(15-24)10-12-19/h2-4,6-7,9-12,20-21,26H,5,8,13-16,24H2,1H3,(H,25,28)/t20-,21+/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107469
PNG
((S)-1-[(S)-6-Amino-2-(naphthalene-2-sulfonylamino)...)
Show SMILES NCCCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C26H39N7O4S/c27-14-4-3-10-22(32-38(36,37)21-13-12-19-8-1-2-9-20(19)18-21)25(35)33-17-7-11-23(33)24(34)30-15-5-6-16-31-26(28)29/h1-2,8-9,12-13,18,22-23,32H,3-7,10-11,14-17,27H2,(H,30,34)(H4,28,29,31)/t22-,23-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107474
PNG
((S)-4-[(S)-2-(4-Guanidino-butylcarbamoyl)-pyrrolid...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H32N6O6S/c25-24(26)28-12-4-3-11-27-22(33)20-8-5-13-30(20)23(34)19(15-21(31)32)29-37(35,36)18-10-9-16-6-1-2-7-17(16)14-18/h1-2,6-7,9-10,14,19-20,29H,3-5,8,11-13,15H2,(H,27,33)(H,31,32)(H4,25,26,28)/t19-,20-/m0/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107459
PNG
((S)-1-[(R)-3-(1H-Indol-3-yl)-2-(naphthalene-2-sulf...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H37N7O4S/c32-31(33)35-16-6-5-15-34-29(39)28-12-7-17-38(28)30(40)27(19-23-20-36-26-11-4-3-10-25(23)26)37-43(41,42)24-14-13-21-8-1-2-9-22(21)18-24/h1-4,8-11,13-14,18,20,27-28,36-37H,5-7,12,15-17,19H2,(H,34,39)(H4,32,33,35)/t27-,28+/m1/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107456
PNG
((S)-1-[(S)-2-(Naphthalene-2-sulfonylamino)-3-pheny...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H36N6O4S/c30-29(31)33-17-7-6-16-32-27(36)26-13-8-18-35(26)28(37)25(19-21-9-2-1-3-10-21)34-40(38,39)24-15-14-22-11-4-5-12-23(22)20-24/h1-5,9-12,14-15,20,25-26,34H,6-8,13,16-19H2,(H,32,36)(H4,30,31,33)/t25-,26-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107468
PNG
((S)-1-[4-Carbamoyl-2-((S)-naphthalene-2-sulfonylam...)
Show SMILES NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C25H35N7O5S/c26-22(33)12-11-20(31-38(36,37)19-10-9-17-6-1-2-7-18(17)16-19)24(35)32-15-5-8-21(32)23(34)29-13-3-4-14-30-25(27)28/h1-2,6-7,9-10,16,20-21,31H,3-5,8,11-15H2,(H2,26,33)(H,29,34)(H4,27,28,30)/t20-,21+/m1/s1
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n/an/a 2.66E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107466
PNG
((S)-1-((R)-2-Acetylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C21H32N6O3/c1-15(28)26-17(14-16-8-3-2-4-9-16)20(30)27-13-7-10-18(27)19(29)24-11-5-6-12-25-21(22)23/h2-4,8-9,17-18H,5-7,10-14H2,1H3,(H,24,29)(H,26,28)(H4,22,23,25)/t17-,18+/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107467
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCn1ccnc1
Show InChI InChI=1S/C21H29N5O4S/c1-31(29,30)24-18(15-17-7-3-2-4-8-17)21(28)26-13-5-9-19(26)20(27)23-10-6-12-25-14-11-22-16-25/h2-4,7-8,11,14,16,18-19,24H,5-6,9-10,12-13,15H2,1H3,(H,23,27)/t18-,19+/m1/s1
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n/an/a 1.08E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107465
PNG
((S)-1-((R)-3-Phenyl-2-trifluoromethanesulfonylamin...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C20H29F3N6O4S/c21-20(22,23)34(32,33)28-15(13-14-7-2-1-3-8-14)18(31)29-12-6-9-16(29)17(30)26-10-4-5-11-27-19(24)25/h1-3,7-8,15-16,28H,4-6,9-13H2,(H,26,30)(H4,24,25,27)/t15-,16+/m1/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107457
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1
Show InChI InChI=1S/C20H27N5O4S/c1-30(28,29)24-17(12-15-6-3-2-4-7-15)20(27)25-11-5-8-18(25)19(26)22-10-9-16-13-21-14-23-16/h2-4,6-7,13-14,17-18,24H,5,8-12H2,1H3,(H,21,23)(H,22,26)/t17-,18+/m1/s1
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n/an/a 1.34E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107464
PNG
((R)-5-[(S)-2-(4-Guanidino-butylcarbamoyl)-pyrrolid...)
Show SMILES NC(=N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(O)=O)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O6S/c26-25(27)29-14-4-3-13-28-23(34)21-8-5-15-31(21)24(35)20(11-12-22(32)33)30-38(36,37)19-10-9-17-6-1-2-7-18(17)16-19/h1-2,6-7,9-10,16,20-21,30H,3-5,8,11-15H2,(H,28,34)(H,32,33)(H4,26,27,29)/t20-,21+/m1/s1
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n/an/a>3.33E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair