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Compile Data Set for Download or QSAR

Found 135 hits Enz. Inhib. hit(s) with all data for entry = 50012982   
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/antithrombin III


(Homo sapiens (human))
BDBM50124984
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18-/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124975
PNG
(2-[4-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfon...)
Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)N1CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)C(=O)C1
Show InChI InChI=1S/C24H28ClN7O5S3/c1-14-16-11-15(25)4-5-18(16)39-23(14)40(36,37)32-9-8-31(20(34)13-32)12-19(33)30-17(3-2-6-29-24(26)27)21(35)22-28-7-10-38-22/h4-5,7,10-11,17H,2-3,6,8-9,12-13H2,1H3,(H,30,33)(H4,26,27,29)
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0.170n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124979
PNG
(2-[4-(5-Chloro-naphthalene-2-sulfonyl)-2-oxo-piper...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2c(Cl)cccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H28ClN7O5S2/c26-19-4-1-3-16-13-17(6-7-18(16)19)40(37,38)33-11-10-32(22(35)15-33)14-21(34)31-20(5-2-8-30-25(27)28)23(36)24-29-9-12-39-24/h1,3-4,6-7,9,12-13,20H,2,5,8,10-11,14-15H2,(H,31,34)(H4,27,28,30)
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1.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124992
PNG
(CHEMBL162461 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O5S2/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-35-21)27-18(30)13-28-10-11-29(14-19(28)31)36(33,34)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,27,30)(H4,23,24,26)/t17-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124995
PNG
(2-[4-(4-Chloro-benzenesulfonyl)-2-oxo-piperazin-1-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26ClN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)/t16-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124972
PNG
(CHEMBL163174 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2ccccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H29N7O5S2/c26-25(27)29-9-3-6-20(23(35)24-28-10-13-38-24)30-21(33)15-31-11-12-32(16-22(31)34)39(36,37)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,7-8,10,13-14,20H,3,6,9,11-12,15-16H2,(H,30,33)(H4,26,27,29)
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2.70n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124990
PNG
(CHEMBL355376 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2cccnc12)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S2/c25-24(26)29-9-3-6-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)39(36,37)18-7-1-4-16-5-2-8-27-21(16)18/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
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4.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124984
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124975
PNG
(2-[4-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfon...)
Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)N1CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)C(=O)C1
Show InChI InChI=1S/C24H28ClN7O5S3/c1-14-16-11-15(25)4-5-18(16)39-23(14)40(36,37)32-9-8-31(20(34)13-32)12-19(33)30-17(3-2-6-29-24(26)27)21(35)22-28-7-10-38-22/h4-5,7,10-11,17H,2-3,6,8-9,12-13H2,1H3,(H,30,33)(H4,26,27,29)
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n/an/a 0.510n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124993
PNG
(2-[4-(5-Chloro-naphthalene-1-sulfonyl)-2-oxo-piper...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2c(Cl)cccc12)C(=O)c1nccs1
Show InChI InChI=1S/C25H28ClN7O5S2/c26-18-6-1-5-17-16(18)4-2-8-20(17)40(37,38)33-12-11-32(22(35)15-33)14-21(34)31-19(7-3-9-30-25(27)28)23(36)24-29-10-13-39-24/h1-2,4-6,8,10,13,19H,3,7,9,11-12,14-15H2,(H,31,34)(H4,27,28,30)
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n/an/a 0.620n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124994
PNG
(2-[4-(4-Bromo-benzenesulfonyl)-2-oxo-piperazin-1-y...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Br)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26BrN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)
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n/an/a 0.700n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124979
PNG
(2-[4-(5-Chloro-naphthalene-2-sulfonyl)-2-oxo-piper...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2c(Cl)cccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H28ClN7O5S2/c26-19-4-1-3-16-13-17(6-7-18(16)19)40(37,38)33-11-10-32(22(35)15-33)14-21(34)31-20(5-2-8-30-25(27)28)23(36)24-29-9-12-39-24/h1,3-4,6-7,9,12-13,20H,2,5,8,10-11,14-15H2,(H,31,34)(H4,27,28,30)
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n/an/a 0.790n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50124984
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypsin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125013
PNG
(CHEMBL406940 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)C(=O)C1
Show InChI InChI=1S/C22H29N7O6S2/c1-35-15-4-6-16(7-5-15)37(33,34)29-11-10-28(19(31)14-29)13-18(30)27-17(3-2-8-26-22(23)24)20(32)21-25-9-12-36-21/h4-7,9,12,17H,2-3,8,10-11,13-14H2,1H3,(H,27,30)(H4,23,24,26)
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n/an/a 0.890n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125012
PNG
(CHEMBL163401 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)c1nccs1
Show InChI InChI=1S/C21H24Cl3N7O5S2/c22-12-8-14(24)16(9-13(12)23)38(35,36)31-6-5-30(18(33)11-31)10-17(32)29-15(2-1-3-28-21(25)26)19(34)20-27-4-7-37-20/h4,7-9,15H,1-3,5-6,10-11H2,(H,29,32)(H4,25,26,28)
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124982
PNG
(CHEMBL163213 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2cnccc12)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S2/c25-24(26)29-7-2-4-18(22(35)23-28-9-12-38-23)30-20(33)14-31-10-11-32(15-21(31)34)39(36,37)19-5-1-3-16-13-27-8-6-17(16)19/h1,3,5-6,8-9,12-13,18H,2,4,7,10-11,14-15H2,(H,30,33)(H4,25,26,29)
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125004
PNG
(2-[4-(3,4-Dichloro-benzenesulfonyl)-2-oxo-piperazi...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1nccs1
Show InChI InChI=1S/C21H25Cl2N7O5S2/c22-14-4-3-13(10-15(14)23)37(34,35)30-8-7-29(18(32)12-30)11-17(31)28-16(2-1-5-27-21(24)25)19(33)20-26-6-9-36-20/h3-4,6,9-10,16H,1-2,5,7-8,11-12H2,(H,28,31)(H4,24,25,27)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124995
PNG
(2-[4-(4-Chloro-benzenesulfonyl)-2-oxo-piperazin-1-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26ClN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)/t16-/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124989
PNG
(2-[4-(4-Fluoro-benzenesulfonyl)-2-oxo-piperazin-1-...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(F)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26FN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124999
PNG
(CHEMBL163799 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2ccccc12)C(=O)c1nccs1
Show InChI InChI=1S/C25H29N7O5S2/c26-25(27)29-10-4-8-19(23(35)24-28-11-14-38-24)30-21(33)15-31-12-13-32(16-22(31)34)39(36,37)20-9-3-6-17-5-1-2-7-18(17)20/h1-3,5-7,9,11,14,19H,4,8,10,12-13,15-16H2,(H,30,33)(H4,26,27,29)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125009
PNG
(2-[4-(Benzo[1,2,5]oxadiazole-4-sulfonyl)-2-oxo-pip...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2nonc12)C(=O)c1nccs1
Show InChI InChI=1S/C21H25N9O6S2/c22-21(23)25-6-2-4-14(19(33)20-24-7-10-37-20)26-16(31)11-29-8-9-30(12-17(29)32)38(34,35)15-5-1-3-13-18(15)28-36-27-13/h1,3,5,7,10,14H,2,4,6,8-9,11-12H2,(H,26,31)(H4,22,23,25)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124990
PNG
(CHEMBL355376 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2cccnc12)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S2/c25-24(26)29-9-3-6-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)39(36,37)18-7-1-4-16-5-2-8-27-21(16)18/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125008
PNG
((S)-N-{[(R)-4-Guanidino-1-(thiazole-2-carbonyl)-bu...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H34N8O5S2/c30-29(31)33-12-6-11-23(26(39)28-32-13-14-43-28)36-25(38)17-35-27(40)24(15-20-16-34-22-10-5-4-9-21(20)22)37-44(41,42)18-19-7-2-1-3-8-19/h1-5,7-10,13-14,16,23-24,34,37H,6,11-12,15,17-18H2,(H,35,40)(H,36,38)(H4,30,31,33)/t23-,24+/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50124990
PNG
(CHEMBL355376 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2cccnc12)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S2/c25-24(26)29-9-3-6-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)39(36,37)18-7-1-4-16-5-2-8-27-21(16)18/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypsin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125010
PNG
(CHEMBL350629 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O5S2/c25-24(26)28-11-6-10-18(21(33)22-27-12-14-37-22)29-20(32)15-31-13-5-4-9-19(23(31)34)30-38(35,36)16-17-7-2-1-3-8-17/h1-3,7-8,12,14,18-19,30H,4-6,9-11,13,15-16H2,(H,29,32)(H4,25,26,28)/t18-,19+/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124974
PNG
(CHEMBL445385 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)CCc1cccc2ccccc12)C(=O)c1nccs1
Show InChI InChI=1S/C27H33N7O5S2/c28-27(29)31-11-4-9-22(25(37)26-30-12-15-40-26)32-23(35)17-33-13-14-34(18-24(33)36)41(38,39)16-10-20-7-3-6-19-5-1-2-8-21(19)20/h1-3,5-8,12,15,22H,4,9-11,13-14,16-18H2,(H,32,35)(H4,28,29,31)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125014
PNG
(CHEMBL351735 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H27N7O5S2/c24-23(25)27-10-4-8-17(20(32)21-26-11-13-36-21)28-19(31)14-30-12-5-9-18(22(30)33)29-37(34,35)15-16-6-2-1-3-7-16/h1-3,5-7,9,11-13,17,29H,4,8,10,14-15H2,(H,28,31)(H4,24,25,27)/t17-/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124992
PNG
(CHEMBL162461 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O5S2/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-35-21)27-18(30)13-28-10-11-29(14-19(28)31)36(33,34)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,27,30)(H4,23,24,26)/t17-/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125000
PNG
(CHEMBL163121 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(s1)-c1ccccn1)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S3/c25-24(26)29-9-3-5-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)40(36,37)21-7-6-18(39-21)16-4-1-2-8-27-16/h1-2,4,6-8,10,13,17H,3,5,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125016
PNG
(CHEMBL161881 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CCC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O5S2/c24-23(25)27-9-4-7-18(21(33)22-26-10-14-36-22)28-19(31)15-29-12-13-30(11-8-20(29)32)37(34,35)16-17-5-2-1-3-6-17/h1-3,5-6,10,14,18H,4,7-9,11-13,15-16H2,(H,28,31)(H4,24,25,27)/t18-/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124976
PNG
(2-[4-(3-Chloro-benzenesulfonyl)-2-oxo-piperazin-1-...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc(Cl)c1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26ClN7O5S2/c22-14-3-1-4-15(11-14)36(33,34)29-9-8-28(18(31)13-29)12-17(30)27-16(5-2-6-26-21(23)24)19(32)20-25-7-10-35-20/h1,3-4,7,10-11,16H,2,5-6,8-9,12-13H2,(H,27,30)(H4,23,24,26)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125003
PNG
(CHEMBL163809 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC([NH-])=[NH+]CCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)c1nccs1
Show InChI InChI=1S/C21H26N8O7S2/c22-21(23)25-7-1-2-16(19(32)20-24-8-11-37-20)26-17(30)12-27-9-10-28(13-18(27)31)38(35,36)15-5-3-14(4-6-15)29(33)34/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H5,22,23,25,26,30)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124986
PNG
(2-[4-(4-Amino-benzenesulfonyl)-2-oxo-piperazin-1-y...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H28N8O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13,22H2,(H,27,30)(H4,23,24,26)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50125014
PNG
(CHEMBL351735 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H27N7O5S2/c24-23(25)27-10-4-8-17(20(32)21-26-11-13-36-21)28-19(31)14-30-12-5-9-18(22(30)33)29-37(34,35)15-16-6-2-1-3-7-16/h1-3,5-7,9,11-13,17,29H,4,8,10,14-15H2,(H,28,31)(H4,24,25,27)/t17-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against serine protease thrombin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124972
PNG
(CHEMBL163174 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2ccccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H29N7O5S2/c26-25(27)29-9-3-6-20(23(35)24-28-10-13-38-24)30-21(33)15-31-11-12-32(16-22(31)34)39(36,37)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,7-8,10,13-14,20H,3,6,9,11-12,15-16H2,(H,30,33)(H4,26,27,29)
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n/an/a 8n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125001
PNG
(2-(4-Benzenesulfonyl-2-oxo-piperazin-1-yl)-N-[(R)-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H27N7O5S2/c22-21(23)25-8-4-7-16(19(31)20-24-9-12-34-20)26-17(29)13-27-10-11-28(14-18(27)30)35(32,33)15-5-2-1-3-6-15/h1-3,5-6,9,12,16H,4,7-8,10-11,13-14H2,(H,26,29)(H4,22,23,25)/t16-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125002
PNG
(CHEMBL163437 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)c1nccs1
Show InChI InChI=1S/C22H26F3N7O5S2/c23-22(24,25)14-3-5-15(6-4-14)39(36,37)32-10-9-31(18(34)13-32)12-17(33)30-16(2-1-7-29-21(26)27)19(35)20-28-8-11-38-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,30,33)(H4,26,27,29)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124997
PNG
(CHEMBL349629 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(NO)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H28N8O6S2/c22-21(23)25-7-1-2-16(19(32)20-24-8-11-36-20)26-17(30)12-28-9-10-29(13-18(28)31)37(34,35)15-5-3-14(27-33)4-6-15/h3-6,8,11,16,27,33H,1-2,7,9-10,12-13H2,(H,26,30)(H4,22,23,25)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50124990
PNG
(CHEMBL355376 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2cccnc12)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S2/c25-24(26)29-9-3-6-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)39(36,37)18-7-1-4-16-5-2-8-27-21(16)18/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50124995
PNG
(2-[4-(4-Chloro-benzenesulfonyl)-2-oxo-piperazin-1-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26ClN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)/t16-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypsin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124996
PNG
(CHEMBL265997 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)C=Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H29N7O5S2/c24-23(25)27-9-4-7-18(21(33)22-26-10-13-36-22)28-19(31)15-29-11-12-30(16-20(29)32)37(34,35)14-8-17-5-2-1-3-6-17/h1-3,5-6,8,10,13-14,18H,4,7,9,11-12,15-16H2,(H,28,31)(H4,24,25,27)
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n/an/a 13n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124977
PNG
(2-{4-[2-(4-Chloro-phenyl)-acetyl]-2-oxo-piperazin-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)C(=O)Cc1ccc(Cl)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H28ClN7O4S/c24-16-5-3-15(4-6-16)12-19(33)31-10-9-30(20(34)14-31)13-18(32)29-17(2-1-7-28-23(25)26)21(35)22-27-8-11-36-22/h3-6,8,11,17H,1-2,7,9-10,12-14H2,(H,29,32)(H4,25,26,28)/t17-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50124975
PNG
(2-[4-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfon...)
Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)N1CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)C(=O)C1
Show InChI InChI=1S/C24H28ClN7O5S3/c1-14-16-11-15(25)4-5-18(16)39-23(14)40(36,37)32-9-8-31(20(34)13-32)12-19(33)30-17(3-2-6-29-24(26)27)21(35)22-28-7-10-38-22/h4-5,7,10-11,17H,2-3,6,8-9,12-13H2,1H3,(H,30,33)(H4,26,27,29)
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n/an/a 20n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypsin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50124979
PNG
(2-[4-(5-Chloro-naphthalene-2-sulfonyl)-2-oxo-piper...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2c(Cl)cccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H28ClN7O5S2/c26-19-4-1-3-16-13-17(6-7-18(16)19)40(37,38)33-11-10-32(22(35)15-33)14-21(34)31-20(5-2-8-30-25(27)28)23(36)24-29-9-12-39-24/h1,3-4,6-7,9,12-13,20H,2,5,8,10-11,14-15H2,(H,31,34)(H4,27,28,30)
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n/an/a 21n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypsin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125007
PNG
(CHEMBL423281 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)C(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H29N7O4S/c24-23(25)27-8-4-7-17(21(34)22-26-9-12-35-22)28-18(31)14-29-10-11-30(15-20(29)33)19(32)13-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,28,31)(H4,24,25,27)/t17-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124987
PNG
(CHEMBL350650 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O5S2/c24-23(25)27-10-4-8-17(20(32)21-26-11-13-36-21)28-19(31)14-30-12-5-9-18(22(30)33)29-37(34,35)15-16-6-2-1-3-7-16/h1-3,6-7,11,13,17-18,29H,4-5,8-10,12,14-15H2,(H,28,31)(H4,24,25,27)/t17-,18+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50124978
PNG
(2-[4-(4-Cyano-benzenesulfonyl)-2-oxo-piperazin-1-y...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(cc1)C#N)C(=O)c1nccs1
Show InChI InChI=1S/C22H26N8O5S2/c23-12-15-3-5-16(6-4-15)37(34,35)30-10-9-29(19(32)14-30)13-18(31)28-17(2-1-7-27-22(24)25)20(33)21-26-8-11-36-21/h3-6,8,11,17H,1-2,7,9-10,13-14H2,(H,28,31)(H4,24,25,27)
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n/an/a 32n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50124992
PNG
(CHEMBL162461 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O5S2/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-35-21)27-18(30)13-28-10-11-29(14-19(28)31)36(33,34)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,27,30)(H4,23,24,26)/t17-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypsin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125006
PNG
(2-{4-[4-(3-Chloro-2-cyano-phenoxy)-benzenesulfonyl...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C28H29ClN8O6S2/c29-21-3-1-5-23(20(21)15-30)43-18-6-8-19(9-7-18)45(41,42)37-13-12-36(25(39)17-37)16-24(38)35-22(4-2-10-34-28(31)32)26(40)27-33-11-14-44-27/h1,3,5-9,11,14,22H,2,4,10,12-13,16-17H2,(H,35,38)(H4,31,32,34)
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n/an/a 38n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50125010
PNG
(CHEMBL350629 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O5S2/c25-24(26)28-11-6-10-18(21(33)22-27-12-14-37-22)29-20(32)15-31-13-5-4-9-19(23(31)34)30-38(35,36)16-17-7-2-1-3-8-17/h1-3,7-8,12,14,18-19,30H,4-6,9-11,13,15-16H2,(H,29,32)(H4,25,26,28)/t18-,19+/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against serine protease thrombin


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
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