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37 similar compounds to monomer 50124992

Compile data set for download or QSAR
Wt: 559.7
BDBM50096630
Wt: 625.7
BDBM50125042
Wt: 634.7
BDBM50125019
Wt: 660.8
BDBM50125020
Wt: 565.6
BDBM50125022
Wt: 599.7
BDBM50125023
Wt: 625.7
BDBM50125025
Wt: 607.7
BDBM50125026
Wt: 621.7
BDBM50125027
Wt: 593.6
BDBM50125029
Wt: 634.7
BDBM50125030
Wt: 593.6
BDBM50125032
Wt: 621.7
BDBM50125033
Wt: 535.6
BDBM50125035
Wt: 621.7
BDBM50125036
Displayed 1 to 15 (of 37 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 50096630,50125042,50125019,50125020,50125022,50125023,50125025,50125026,50125027,50125029,50125030,50125032,50125033,50125035,50125036   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50096630
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES N[C@H]1CC[C@@H](CC1)C(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N5O5S2/c27-19-8-6-18(7-9-19)23(24(33)26-28-12-13-37-26)29-25(34)21-11-10-20-14-30(15-22(32)31(20)21)38(35,36)16-17-4-2-1-3-5-17/h1-5,12-13,18-21,23H,6-11,14-16,27H2,(H,29,34)/t18-,19-,20-,21-,23?/m0/s1
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3.20n/an/an/an/an/an/an/an/a



BioChem Pharma Inc.

Curated by ChEMBL


Assay Description
In vitro activity of the compound against human alpha thrombin was determined


Bioorg Med Chem Lett 11: 287-90 (2001)


Article DOI: 10.1016/s0960-894x(00)00636-3
BindingDB Entry DOI: 10.7270/Q2P55MS6
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50096630
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES N[C@H]1CC[C@@H](CC1)C(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N5O5S2/c27-19-8-6-18(7-9-19)23(24(33)26-28-12-13-37-26)29-25(34)21-11-10-20-14-30(15-22(32)31(20)21)38(35,36)16-17-4-2-1-3-5-17/h1-5,12-13,18-21,23H,6-11,14-16,27H2,(H,29,34)/t18-,19-,20-,21-,23?/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



BioChem Pharma Inc.

Curated by ChEMBL


Assay Description
In vitro activity of the compound against human alpha trypsin was determined


Bioorg Med Chem Lett 11: 287-90 (2001)


Article DOI: 10.1016/s0960-894x(00)00636-3
BindingDB Entry DOI: 10.7270/Q2P55MS6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125022
PNG
(CHEMBL163166 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CO)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O6S2/c24-23(25)27-8-4-7-17(20(33)21-26-9-12-37-21)28-19(32)13-29-10-11-30(18(14-31)22(29)34)38(35,36)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18,31H,4,7-8,10-11,13-15H2,(H,28,32)(H4,24,25,27)/t17-,18+/m0/s1
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n/an/a 6n/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))
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))
BDBM50125027
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES CCOC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-2-40-22(35)15-20-25(37)32(12-13-33(20)42(38,39)17-18-7-4-3-5-8-18)16-21(34)31-19(9-6-10-30-26(27)28)23(36)24-29-11-14-41-24/h3-5,7-8,11,14,19-20H,2,6,9-10,12-13,15-17H2,1H3,(H,31,34)(H4,27,28,30)/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125025
PNG
(2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24-/m0/s1
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n/an/a 507n/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))
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50125029
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H31N7O7S2/c25-24(26)28-8-4-7-17(21(35)22-27-9-12-39-22)29-19(32)14-30-10-11-31(18(23(30)36)13-20(33)34)40(37,38)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18H,4,7-8,10-11,13-15H2,(H,29,32)(H,33,34)(H4,25,26,28)/t17-,18+/m0/s1
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n/an/a 31n/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))
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))
BDBM50125032
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H31N7O7S2/c25-24(26)28-8-4-7-17(21(35)22-27-9-12-39-22)29-19(32)14-30-10-11-31(18(23(30)36)13-20(33)34)40(37,38)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18H,4,7-8,10-11,13-15H2,(H,29,32)(H,33,34)(H4,25,26,28)/t17-,18-/m0/s1
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n/an/a 370n/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))
BDBM50125033
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES CCOC(=O)C[C@@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-2-40-22(35)15-20-25(37)32(12-13-33(20)42(38,39)17-18-7-4-3-5-8-18)16-21(34)31-19(9-6-10-30-26(27)28)23(36)24-29-11-14-41-24/h3-5,7-8,11,14,19-20H,2,6,9-10,12-13,15-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20-/m0/s1
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n/an/a 4.00E+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))
BDBM50125022
PNG
(CHEMBL163166 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CO)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O6S2/c24-23(25)27-8-4-7-17(20(33)21-26-9-12-37-21)28-19(32)13-29-10-11-30(18(14-31)22(29)34)38(35,36)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18,31H,4,7-8,10-11,13-15H2,(H,28,32)(H4,24,25,27)/t17-,18+/m0/s1
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n/an/a 2.00E+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



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))
BDBM50125036
PNG
(3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)...)
Show SMILES COC(=O)CC[C@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-40-22(35)10-9-20-25(37)32(13-14-33(20)42(38,39)17-18-6-3-2-4-7-18)16-21(34)31-19(8-5-11-30-26(27)28)23(36)24-29-12-15-41-24/h2-4,6-7,12,15,19-20H,5,8-11,13-14,16-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20+/m0/s1
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n/an/a 2.00E+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))
BDBM50125036
PNG
(3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)...)
Show SMILES COC(=O)CC[C@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-40-22(35)10-9-20-25(37)32(13-14-33(20)42(38,39)17-18-6-3-2-4-7-18)16-21(34)31-19(8-5-11-30-26(27)28)23(36)24-29-12-15-41-24/h2-4,6-7,12,15,19-20H,5,8-11,13-14,16-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20+/m0/s1
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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: 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))
BDBM50125025
PNG
(2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24-/m0/s1
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n/an/a 0.900n/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))
BDBM50125020
PNG
(CHEMBL349606 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CC(=O)N2CCCCC2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H40N8O6S2/c30-29(31)33-11-7-10-22(26(40)27-32-12-17-44-27)34-24(38)19-36-15-16-37(45(42,43)20-21-8-3-1-4-9-21)23(28(36)41)18-25(39)35-13-5-2-6-14-35/h1,3-4,8-9,12,17,22-23H,2,5-7,10-11,13-16,18-20H2,(H,34,38)(H4,30,31,33)/t22-,23+/m0/s1
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n/an/a 8.00E+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))
BDBM50125029
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H31N7O7S2/c25-24(26)28-8-4-7-17(21(35)22-27-9-12-39-22)29-19(32)14-30-10-11-31(18(23(30)36)13-20(33)34)40(37,38)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18H,4,7-8,10-11,13-15H2,(H,29,32)(H,33,34)(H4,25,26,28)/t17-,18+/m0/s1
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n/an/a 4.00E+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: 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))
BDBM50125042
PNG
(2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1
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n/an/a 59n/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))
BDBM50125027
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES CCOC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-2-40-22(35)15-20-25(37)32(12-13-33(20)42(38,39)17-18-7-4-3-5-8-18)16-21(34)31-19(9-6-10-30-26(27)28)23(36)24-29-11-14-41-24/h3-5,7-8,11,14,19-20H,2,6,9-10,12-13,15-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20+/m0/s1
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n/an/a 7n/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))
BDBM50125032
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H31N7O7S2/c25-24(26)28-8-4-7-17(21(35)22-27-9-12-39-22)29-19(32)14-30-10-11-31(18(23(30)36)13-20(33)34)40(37,38)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18H,4,7-8,10-11,13-15H2,(H,29,32)(H,33,34)(H4,25,26,28)/t17-,18-/m0/s1
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n/an/a 3.25E+5n/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))
BDBM50125033
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES CCOC(=O)C[C@@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-2-40-22(35)15-20-25(37)32(12-13-33(20)42(38,39)17-18-7-4-3-5-8-18)16-21(34)31-19(9-6-10-30-26(27)28)23(36)24-29-11-14-41-24/h3-5,7-8,11,14,19-20H,2,6,9-10,12-13,15-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20-/m0/s1
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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: 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))
BDBM50125042
PNG
(2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1
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n/an/a 2.00E+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))
BDBM50125042
PNG
(2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1
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n/an/a 510n/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))
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125025
PNG
(2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24-/m0/s1
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n/an/a 2.00E+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))
BDBM50125025
PNG
(2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24-/m0/s1
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n/an/a 59n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM50125042
PNG
(2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1
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n/an/a 0.900n/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
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



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))
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50125020
PNG
(CHEMBL349606 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CC(=O)N2CCCCC2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H40N8O6S2/c30-29(31)33-11-7-10-22(26(40)27-32-12-17-44-27)34-24(38)19-36-15-16-37(45(42,43)20-21-8-3-1-4-9-21)23(28(36)41)18-25(39)35-13-5-2-6-14-35/h1,3-4,8-9,12,17,22-23H,2,5-7,10-11,13-16,18-20H2,(H,34,38)(H4,30,31,33)/t22-,23+/m0/s1
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n/an/a 37n/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