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PubMed code 12643903

Compile data set for download or QSAR
Found 81 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
Coagulation factor X


(Oryctolagus cuniculus)		BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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 0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125240
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(thiophene-3-sulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccsc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C26H23ClN6O6S3/c27-20-7-5-16(11-21(20)28)22-12-26(39-33-22,15-31-42(37,38)18-9-10-40-14-18)25(34)32-24-8-6-17(13-30-24)19-3-1-2-4-23(19)41(29,35)36/h1-11,13-14,31H,12,15,28H2,(H2,29,35,36)(H,30,32,34)
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 1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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 1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125245
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(benzenesulfonylamin...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C28H25ClN6O6S2/c29-22-12-10-18(14-23(22)30)24-15-28(41-35-24,17-33-43(39,40)20-6-2-1-3-7-20)27(36)34-26-13-11-19(16-32-26)21-8-4-5-9-25(21)42(31,37)38/h1-14,16,33H,15,17,30H2,(H2,31,37,38)(H,32,34,36)
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 1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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 1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125241
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(phenylmethanesulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)Cc2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C29H27ClN6O6S2/c30-23-12-10-20(14-24(23)31)25-15-29(42-36-25,18-34-43(38,39)17-19-6-2-1-3-7-19)28(37)35-27-13-11-21(16-33-27)22-8-4-5-9-26(22)44(32,40)41/h1-14,16,34H,15,17-18,31H2,(H2,32,40,41)(H,33,35,37)
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 2.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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 2.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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 2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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 2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125250
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(pyridine-3-sulfony...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2cccnc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C27H24ClN7O6S2/c28-21-9-7-17(12-22(21)29)23-13-27(41-35-23,16-33-43(39,40)19-4-3-11-31-15-19)26(36)34-25-10-8-18(14-32-25)20-5-1-2-6-24(20)42(30,37)38/h1-12,14-15,33H,13,16,29H2,(H2,30,37,38)(H,32,34,36)
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 3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125236
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(2,2,2-trifluoro-et...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)CC(F)(F)F)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H22ClF3N6O6S2/c25-17-7-5-14(9-18(17)29)19-10-23(40-34-19,12-32-41(36,37)13-24(26,27)28)22(35)33-21-8-6-15(11-31-21)16-3-1-2-4-20(16)42(30,38)39/h1-9,11,32H,10,12-13,29H2,(H2,30,38,39)(H,31,33,35)
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 3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125246
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(propane-1-sulfonyl...)
Show SMILES CCCS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:10|
Show InChI InChI=1S/C25H27ClN6O6S2/c1-2-11-39(34,35)30-15-25(13-21(32-38-25)16-7-9-19(26)20(27)12-16)24(33)31-23-10-8-17(14-29-23)18-5-3-4-6-22(18)40(28,36)37/h3-10,12,14,30H,2,11,13,15,27H2,1H3,(H2,28,36,37)(H,29,31,33)
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 3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125251
PNG
(3-(3-Amino-benzo[d]isoxazol-5-yl)-5-(methanesulfon...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc2onc(N)c2c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C24H23N7O7S2/c1-39(33,34)28-13-24(11-18(30-38-24)14-6-8-19-17(10-14)22(25)31-37-19)23(32)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)40(26,35)36/h2-10,12,28H,11,13H2,1H3,(H2,25,31)(H2,26,35,36)(H,27,29,32)
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 4.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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 4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125254
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(aminosulfonylamino-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(N)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C22H22ClN7O6S2/c23-16-7-5-13(9-17(16)24)18-10-22(36-30-18,12-28-38(26,34)35)21(31)29-20-8-6-14(11-27-20)15-3-1-2-4-19(15)37(25,32)33/h1-9,11,28H,10,12,24H2,(H2,25,32,33)(H2,26,34,35)(H,27,29,31)
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 5.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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 7.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50079247
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-dihydro-is...)
Show SMILES CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-24(14-20(29-33-24)16-5-4-6-17(13-16)22(25)26)23(30)28-18-11-9-15(10-12-18)19-7-2-3-8-21(19)34(27,31)32/h2-13H,14H2,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)
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 7.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125238
PNG
(5-(Methanesulfonylamino-methyl)-3-(4-methoxy-pheny...)
Show SMILES COc1ccc(cc1)C1=NOC(CNS(C)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H25N5O7S2/c1-35-18-10-7-16(8-11-18)20-13-24(36-29-20,15-27-37(2,31)32)23(30)28-22-12-9-17(14-26-22)19-5-3-4-6-21(19)38(25,33)34/h3-12,14,27H,13,15H2,1-2H3,(H2,25,33,34)(H,26,28,30)
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 10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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 10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125248
PNG
(5-(Acetylamino-methyl)-3-(3-amino-4-chloro-phenyl)...)
Show SMILES CC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)
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 11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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 14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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 15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125249
PNG
(3-(3-Amino-4-chloro-phenyl)-5-formylaminomethyl-4,...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNC=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H21ClN6O5S/c24-17-7-5-14(9-18(17)25)19-10-23(35-30-19,12-27-13-31)22(32)29-21-8-6-15(11-28-21)16-3-1-2-4-20(16)36(26,33)34/h1-9,11,13H,10,12,25H2,(H,27,31)(H2,26,33,34)(H,28,29,32)
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 15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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 31n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125253
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[1,2,4]triazol-1-ylm...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cncn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H21ClN8O4S/c25-18-7-5-15(9-19(18)26)20-10-24(37-32-20,12-33-14-28-13-30-33)23(34)31-22-8-6-16(11-29-22)17-3-1-2-4-21(17)38(27,35)36/h1-9,11,13-14H,10,12,26H2,(H2,27,35,36)(H,29,31,34)
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 34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125252
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(3-ethyl-ureido)-me...)
Show SMILES CCNC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:9|
Show InChI InChI=1S/C25H26ClN7O5S/c1-2-29-24(35)31-14-25(12-20(33-38-25)15-7-9-18(26)19(27)11-15)23(34)32-22-10-8-16(13-30-22)17-5-3-4-6-21(17)39(28,36)37/h3-11,13H,2,12,14,27H2,1H3,(H2,28,36,37)(H2,29,31,35)(H,30,32,34)
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 69n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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 69n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125244
PNG
(3-(3-Amino-4-chloro-phenyl)-5-methyl-4,5-dihydro-i...)
Show SMILES CC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:3|
Show InChI InChI=1S/C23H21ClN4O4S/c1-23(13-20(28-32-23)15-8-11-18(24)19(25)12-15)22(29)27-16-9-6-14(7-10-16)17-4-2-3-5-21(17)33(26,30)31/h2-12H,13,25H2,1H3,(H,27,29)(H2,26,30,31)
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 130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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 240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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 320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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 800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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 800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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 1.10E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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 1.10E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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 1.30E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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>1.60E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125248
PNG
(5-(Acetylamino-methyl)-3-(3-amino-4-chloro-phenyl)...)
Show SMILES CC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125241
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(phenylmethanesulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)Cc2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C29H27ClN6O6S2/c30-23-12-10-20(14-24(23)31)25-15-29(42-36-25,18-34-43(38,39)17-19-6-2-1-3-7-19)28(37)35-27-13-11-21(16-33-27)22-8-4-5-9-26(22)44(32,40)41/h1-14,16,34H,15,17-18,31H2,(H2,32,40,41)(H,33,35,37)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125252
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(3-ethyl-ureido)-me...)
Show SMILES CCNC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:9|
Show InChI InChI=1S/C25H26ClN7O5S/c1-2-29-24(35)31-14-25(12-20(33-38-25)15-7-9-18(26)19(27)11-15)23(34)32-22-10-8-16(13-30-22)17-5-3-4-6-21(17)39(28,36)37/h3-11,13H,2,12,14,27H2,1H3,(H2,28,36,37)(H2,29,31,35)(H,30,32,34)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125238
PNG
(5-(Methanesulfonylamino-methyl)-3-(4-methoxy-pheny...)
Show SMILES COc1ccc(cc1)C1=NOC(CNS(C)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H25N5O7S2/c1-35-18-10-7-16(8-11-18)20-13-24(36-29-20,15-27-37(2,31)32)23(30)28-22-12-9-17(14-26-22)19-5-3-4-6-21(19)38(25,33)34/h3-12,14,27H,13,15H2,1-2H3,(H2,25,33,34)(H,26,28,30)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125253
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[1,2,4]triazol-1-ylm...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cncn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H21ClN8O4S/c25-18-7-5-15(9-19(18)26)20-10-24(37-32-20,12-33-14-28-13-30-33)23(34)31-22-8-6-16(11-29-22)17-3-1-2-4-21(17)38(27,35)36/h1-9,11,13-14H,10,12,26H2,(H2,27,35,36)(H,29,31,34)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125251
PNG
(3-(3-Amino-benzo[d]isoxazol-5-yl)-5-(methanesulfon...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc2onc(N)c2c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C24H23N7O7S2/c1-39(33,34)28-13-24(11-18(30-38-24)14-6-8-19-17(10-14)22(25)31-37-19)23(32)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)40(26,35)36/h2-10,12,28H,11,13H2,1H3,(H2,25,31)(H2,26,35,36)(H,27,29,32)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125251
PNG
(3-(3-Amino-benzo[d]isoxazol-5-yl)-5-(methanesulfon...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc2onc(N)c2c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C24H23N7O7S2/c1-39(33,34)28-13-24(11-18(30-38-24)14-6-8-19-17(10-14)22(25)31-37-19)23(32)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)40(26,35)36/h2-10,12,28H,11,13H2,1H3,(H2,25,31)(H2,26,35,36)(H,27,29,32)
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 5.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125254
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(aminosulfonylamino-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(N)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C22H22ClN7O6S2/c23-16-7-5-13(9-17(16)24)18-10-22(36-30-18,12-28-38(26,34)35)21(31)29-20-8-6-14(11-27-20)15-3-1-2-4-19(15)37(25,32)33/h1-9,11,28H,10,12,24H2,(H2,25,32,33)(H2,26,34,35)(H,27,29,31)
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 5.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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>6.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125241
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(phenylmethanesulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)Cc2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C29H27ClN6O6S2/c30-23-12-10-20(14-24(23)31)25-15-29(42-36-25,18-34-43(38,39)17-19-6-2-1-3-7-19)28(37)35-27-13-11-21(16-33-27)22-8-4-5-9-26(22)44(32,40)41/h1-14,16,34H,15,17-18,31H2,(H2,32,40,41)(H,33,35,37)
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 6.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125252
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(3-ethyl-ureido)-me...)
Show SMILES CCNC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:9|
Show InChI InChI=1S/C25H26ClN7O5S/c1-2-29-24(35)31-14-25(12-20(33-38-25)15-7-9-18(26)19(27)11-15)23(34)32-22-10-8-16(13-30-22)17-5-3-4-6-21(17)39(28,36)37/h3-11,13H,2,12,14,27H2,1H3,(H2,28,36,37)(H2,29,31,35)(H,30,32,34)
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>6.30E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125238
PNG
(5-(Methanesulfonylamino-methyl)-3-(4-methoxy-pheny...)
Show SMILES COc1ccc(cc1)C1=NOC(CNS(C)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H25N5O7S2/c1-35-18-10-7-16(8-11-18)20-13-24(36-29-20,15-27-37(2,31)32)23(30)28-22-12-9-17(14-26-22)19-5-3-4-6-21(19)38(25,33)34/h3-12,14,27H,13,15H2,1-2H3,(H2,25,33,34)(H,26,28,30)
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>6.30E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125236
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(2,2,2-trifluoro-et...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)CC(F)(F)F)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H22ClF3N6O6S2/c25-17-7-5-14(9-18(17)29)19-10-23(40-34-19,12-32-41(36,37)13-24(26,27)28)22(35)33-21-8-6-15(11-31-21)16-3-1-2-4-20(16)42(30,38)39/h1-9,11,32H,10,12-13,29H2,(H2,30,38,39)(H,31,33,35)
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 6.60E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125250
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(pyridine-3-sulfony...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2cccnc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C27H24ClN7O6S2/c28-21-9-7-17(12-22(21)29)23-13-27(41-35-23,16-33-43(39,40)19-4-3-11-31-15-19)26(36)34-25-10-8-18(14-32-25)20-5-1-2-6-24(20)42(30,37)38/h1-12,14-15,33H,13,16,29H2,(H2,30,37,38)(H,32,34,36)
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>8.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125245
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(benzenesulfonylamin...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C28H25ClN6O6S2/c29-22-12-10-18(14-23(22)30)24-15-28(41-35-24,17-33-43(39,40)20-6-2-1-3-7-20)27(36)34-26-13-11-19(16-32-26)21-8-4-5-9-25(21)42(31,37)38/h1-14,16,33H,15,17,30H2,(H2,31,37,38)(H,32,34,36)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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>8.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125240
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(thiophene-3-sulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccsc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C26H23ClN6O6S3/c27-20-7-5-16(11-21(20)28)22-12-26(39-33-22,15-31-42(37,38)18-9-10-40-14-18)25(34)32-24-8-6-17(13-30-24)19-3-1-2-4-23(19)41(29,35)36/h1-11,13-14,31H,12,15,28H2,(H2,29,35,36)(H,30,32,34)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125236
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(2,2,2-trifluoro-et...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)CC(F)(F)F)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H22ClF3N6O6S2/c25-17-7-5-14(9-18(17)29)19-10-23(40-34-19,12-32-41(36,37)13-24(26,27)28)22(35)33-21-8-6-15(11-31-21)16-3-1-2-4-20(16)42(30,38)39/h1-9,11,32H,10,12-13,29H2,(H2,30,38,39)(H,31,33,35)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125254
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(aminosulfonylamino-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(N)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C22H22ClN7O6S2/c23-16-7-5-13(9-17(16)24)18-10-22(36-30-18,12-28-38(26,34)35)21(31)29-20-8-6-14(11-27-20)15-3-1-2-4-19(15)37(25,32)33/h1-9,11,28H,10,12,24H2,(H2,25,32,33)(H2,26,34,35)(H,27,29,31)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125246
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(propane-1-sulfonyl...)
Show SMILES CCCS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:10|
Show InChI InChI=1S/C25H27ClN6O6S2/c1-2-11-39(34,35)30-15-25(13-21(32-38-25)16-7-9-19(26)20(27)12-16)24(33)31-23-10-8-17(14-29-23)18-5-3-4-6-22(18)40(28,36)37/h3-10,12,14,30H,2,11,13,15,27H2,1H3,(H2,28,36,37)(H,29,31,33)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50125249
PNG
(3-(3-Amino-4-chloro-phenyl)-5-formylaminomethyl-4,...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNC=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H21ClN6O5S/c24-17-7-5-14(9-18(17)25)19-10-23(35-30-19,12-27-13-31)22(32)29-21-8-6-15(11-28-21)16-3-1-2-4-20(16)36(26,33)34/h1-9,11,13H,10,12,25H2,(H,27,31)(H2,26,33,34)(H,28,29,32)
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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 9.30E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125249
PNG
(3-(3-Amino-4-chloro-phenyl)-5-formylaminomethyl-4,...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNC=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H21ClN6O5S/c24-17-7-5-14(9-18(17)25)19-10-23(35-30-19,12-27-13-31)22(32)29-21-8-6-15(11-28-21)16-3-1-2-4-20(16)36(26,33)34/h1-9,11,13H,10,12,25H2,(H,27,31)(H2,26,33,34)(H,28,29,32)
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 1.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125250
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(pyridine-3-sulfony...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2cccnc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C27H24ClN7O6S2/c28-21-9-7-17(12-22(21)29)23-13-27(41-35-23,16-33-43(39,40)19-4-3-11-31-15-19)26(36)34-25-10-8-18(14-32-25)20-5-1-2-6-24(20)42(30,37)38/h1-12,14-15,33H,13,16,29H2,(H2,30,37,38)(H,32,34,36)
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 1.70E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125246
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(propane-1-sulfonyl...)
Show SMILES CCCS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:10|
Show InChI InChI=1S/C25H27ClN6O6S2/c1-2-11-39(34,35)30-15-25(13-21(32-38-25)16-7-9-19(26)20(27)12-16)24(33)31-23-10-8-17(14-29-23)18-5-3-4-6-22(18)40(28,36)37/h3-10,12,14,30H,2,11,13,15,27H2,1H3,(H2,28,36,37)(H,29,31,33)
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 1.80E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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 1.90E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125248
PNG
(5-(Acetylamino-methyl)-3-(3-amino-4-chloro-phenyl)...)
Show SMILES CC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125253
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[1,2,4]triazol-1-ylm...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cncn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C24H21ClN8O4S/c25-18-7-5-15(9-19(18)26)20-10-24(37-32-20,12-33-14-28-13-30-33)23(34)31-22-8-6-16(11-29-22)17-3-1-2-4-21(17)38(27,35)36/h1-9,11,13-14H,10,12,26H2,(H2,27,35,36)(H,29,31,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125245
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(benzenesulfonylamin...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C28H25ClN6O6S2/c29-22-12-10-18(14-23(22)30)24-15-28(41-35-24,17-33-43(39,40)20-6-2-1-3-7-20)27(36)34-26-13-11-19(16-32-26)21-8-4-5-9-25(21)42(31,37)38/h1-14,16,33H,15,17,30H2,(H2,31,37,38)(H,32,34,36)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125240
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(thiophene-3-sulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccsc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C26H23ClN6O6S3/c27-20-7-5-16(11-21(20)28)22-12-26(39-33-22,15-31-42(37,38)18-9-10-40-14-18)25(34)32-24-8-6-17(13-30-24)19-3-1-2-4-23(19)41(29,35)36/h1-11,13-14,31H,12,15,28H2,(H2,29,35,36)(H,30,32,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme

Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%