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28 similar compounds to monomer 50328697

Compile data set for download or QSAR
Wt: 634.7
BDBM50125019
Wt: 599.7
BDBM50125023
Wt: 607.7
BDBM50125026
Wt: 634.7
BDBM50125030
Wt: 535.6
BDBM50125035
Wt: 674.8
BDBM50125037
Wt: 608.7
BDBM50124984
Wt: 549.6
BDBM50124987
Wt: 535.6
BDBM50124992
Wt: 563.6
BDBM50125010
Wt: 608.7
BDBM50125017
Wt: 698.8
BDBM50133074
Wt: 656.7
BDBM50228753
Wt: 607.7
BDBM50228755
Wt: 607.7
BDBM50228756
Displayed 1 to 15 (of 28 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 58 hits for monomerid = 50125019,50125023,50125026,50125030,50125035,50125037,50124984,50124987,50124992,50125010,50125017,50133074,50228753,50228755,50228756   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125017
PNG
(CHEMBL350976 | N-((R)-5-Guanidino-2-phenylmethanes...)
Show SMILES NC(=N)NCCC[C@@H](NCC(=O)NC(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)32-14-19(35)33-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,32,34H,4-5,8-11,14-15H2,(H4,25,26,30)(H4,27,28,31)(H,33,35,37)/t17-,18-/m1/s1
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0.650n/an/an/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(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
Thrombin and coagulation factor X


(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 138n/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
Plasminogen


(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 309n/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
Coagulation factor X


(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
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
Vitamin K-dependent protein C


(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>1.80E+5n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against activated protein C (aPC)


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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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 1.00E+4n/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
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


(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 4n/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


(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 3n/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
Tissue-type plasminogen activator


(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 4.01E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)


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))
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 121n/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
Thrombin and coagulation factor X


(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 390n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
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n/an/a 1.20E+4n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
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n/an/a 5.00E+3n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125023
PNG
((R)-N-{[4-Guanidino-1-(thiazole-2-carbonyl)-butylc...)
Show SMILES NC(=N)NCCCC(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C27H33N7O5S2/c28-27(29)31-13-7-12-21(24(36)26-30-14-15-40-26)33-23(35)17-32-25(37)22(16-19-8-3-1-4-9-19)34-41(38,39)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-22,34H,7,12-13,16-18H2,(H,32,37)(H,33,35)(H4,28,29,31)/t21?,22-/m1/s1
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n/an/a 2n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125026
PNG
(3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H33N7O7S2/c26-25(27)29-10-4-7-18(22(36)23-28-11-14-40-23)30-20(33)15-31-12-13-32(19(24(31)37)8-9-21(34)35)41(38,39)16-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16H2,(H,30,33)(H,34,35)(H4,26,27,29)/t18-,19+/m0/s1
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n/an/a 5.00E+3n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228755
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19-/m0/s1
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n/an/a 1.00E+3n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125030
PNG
(2-((R)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20+/m0/s1
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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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
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n/an/a 3n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125026
PNG
(3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H33N7O7S2/c26-25(27)29-10-4-7-18(22(36)23-28-11-14-40-23)30-20(33)15-31-12-13-32(19(24(31)37)8-9-21(34)35)41(38,39)16-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16H2,(H,30,33)(H,34,35)(H4,26,27,29)/t18-,19+/m0/s1
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n/an/a 4n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125030
PNG
(2-((R)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20+/m0/s1
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n/an/a 3.00E+3n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125017
PNG
(CHEMBL350976 | N-((R)-5-Guanidino-2-phenylmethanes...)
Show SMILES NC(=N)NCCC[C@@H](NCC(=O)NC(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)32-14-19(35)33-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,32,34H,4-5,8-11,14-15H2,(H4,25,26,30)(H4,27,28,31)(H,33,35,37)/t17-,18-/m1/s1
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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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125035
PNG
(CHEMBL164166 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1/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)
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n/an/a 4n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50228755
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19-/m0/s1
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n/an/a 85n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125037
PNG
(CHEMBL435059 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCC(=O)N2CCCCC2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C30H42N8O6S2/c31-30(32)34-13-7-10-23(27(41)28-33-14-19-45-28)35-25(39)20-37-17-18-38(46(43,44)21-22-8-3-1-4-9-22)24(29(37)42)11-12-26(40)36-15-5-2-6-16-36/h1,3-4,8-9,14,19,23-24H,2,5-7,10-13,15-18,20-21H2,(H,35,39)(H4,31,32,34)/t23-,24+/m0/s1
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n/an/a 3.00E+3n/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125037
PNG
(CHEMBL435059 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCC(=O)N2CCCCC2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C30H42N8O6S2/c31-30(32)34-13-7-10-23(27(41)28-33-14-19-45-28)35-25(39)20-37-17-18-38(46(43,44)21-22-8-3-1-4-9-22)24(29(37)42)11-12-26(40)36-15-5-2-6-16-36/h1,3-4,8-9,14,19,23-24H,2,5-7,10-13,15-18,20-21H2,(H,35,39)(H4,31,32,34)/t23-,24+/m0/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/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: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor X


Bioorg Med Chem Lett 13: 2363-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00398-6
BindingDB Entry DOI: 10.7270/Q2RX9CMS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin (IIa)


Bioorg Med Chem Lett 13: 2363-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00398-6
BindingDB Entry DOI: 10.7270/Q2RX9CMS
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 1.03E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of tissue coagulation factor VII


Bioorg Med Chem Lett 13: 2363-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00398-6
BindingDB Entry DOI: 10.7270/Q2RX9CMS
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50133074
PNG
((S)-6-Dimethylamino-2-((R)-3-phenyl-2-phenylmethan...)
Show SMILES CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C33H46N8O5S2/c1-41(2)20-10-9-16-27(30(43)38-26(17-11-18-37-33(34)35)29(42)32-36-19-21-47-32)39-31(44)28(22-24-12-5-3-6-13-24)40-48(45,46)23-25-14-7-4-8-15-25/h3-8,12-15,19,21,26-28,40H,9-11,16-18,20,22-23H2,1-2H3,(H,38,43)(H,39,44)(H4,34,35,37)/t26-,27-,28+/m0/s1
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n/an/a 2.82E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against tissue coagulation factor VII.


J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against coagulation factor X.


J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50133074
PNG
((S)-6-Dimethylamino-2-((R)-3-phenyl-2-phenylmethan...)
Show SMILES CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C33H46N8O5S2/c1-41(2)20-10-9-16-27(30(43)38-26(17-11-18-37-33(34)35)29(42)32-36-19-21-47-32)39-31(44)28(22-24-12-5-3-6-13-24)40-48(45,46)23-25-14-7-4-8-15-25/h3-8,12-15,19,21,26-28,40H,9-11,16-18,20,22-23H2,1-2H3,(H,38,43)(H,39,44)(H4,34,35,37)/t26-,27-,28+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against coagulation factor X.


J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133074
PNG
((S)-6-Dimethylamino-2-((R)-3-phenyl-2-phenylmethan...)
Show SMILES CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C33H46N8O5S2/c1-41(2)20-10-9-16-27(30(43)38-26(17-11-18-37-33(34)35)29(42)32-36-19-21-47-32)39-31(44)28(22-24-12-5-3-6-13-24)40-48(45,46)23-25-14-7-4-8-15-25/h3-8,12-15,19,21,26-28,40H,9-11,16-18,20,22-23H2,1-2H3,(H,38,43)(H,39,44)(H4,34,35,37)/t26-,27-,28+/m0/s1
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n/an/a 1.54E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin (IIa).


J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 1.03E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against tissue coagulation factor VII.


J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin (IIa).


J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125030
PNG
(2-((R)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228753
PNG
((S)-N*1*-[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-...)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228755
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Coagulation factor X


(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/an/an/an/a 0.0130n/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


(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/an/an/an/a 3.10n/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


(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


(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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PubMed
n/an/an/an/an/an/a 0.00000200n/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
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