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PubMed code 12639568

Compile data set for download or QSAR
Found 52 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Prothrombin


(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)


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)


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)


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)


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)


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=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)
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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)


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)


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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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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
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)


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)


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 [#6]-[#8]-[#6](=O)-[#6]-[#6@H]-1-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c2nccs2)-[#6]-1=O)S(=O)(=O)[#6]-c1ccccc1
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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125040
PNG
(2-[(S)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12-/m0/s1
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n/an/a 11n/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)


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)


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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125038
PNG
(2-[(S)-3-(3-Guanidino-propyl)-2-oxo-piperazin-1-yl...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C19H32N10O3S/c20-18(21)26-5-1-3-12(15(31)16-25-8-10-33-16)28-14(30)11-29-9-7-24-13(17(29)32)4-2-6-27-19(22)23/h8,10,12-13,24H,1-7,9,11H2,(H,28,30)(H4,20,21,26)(H4,22,23,27)/t12-,13-/m0/s1
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n/an/a 20n/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125034
PNG
(2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12+/m0/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: 729-32 (2003)


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)


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)


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)


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)


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 [#6]-[#8]-[#6](=O)-[#6]-[#6@@H]-1-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c2nccs2)-[#6]-1=O)S(=O)(=O)[#6]-c1ccccc1
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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125031
PNG
(2-((R)-3-Benzyl-4-methanesulfonyl-2-oxo-piperazin-...)
Show SMILES CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C(=O)[C@H]1Cc1ccccc1
Show InChI InChI=1S/C23H31N7O5S2/c1-37(34,35)30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(H4,24,25,27)/t17-,18+/m0/s1
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n/an/a 144n/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125018
PNG
(CHEMBL350280 | 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 154n/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125024
PNG
(2-[(S)-3-(3-Guanidino-propyl)-2-oxo-3,4-dihydro-2H...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CC=N[C@@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1 |c:14|
Show InChI InChI=1S/C19H30N10O3S/c20-18(21)26-5-1-3-12(15(31)16-25-8-10-33-16)28-14(30)11-29-9-7-24-13(17(29)32)4-2-6-27-19(22)23/h7-8,10,12-13H,1-6,9,11H2,(H,28,30)(H4,20,21,26)(H4,22,23,27)/t12-,13-/m0/s1
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n/an/a 307n/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)


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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125039
PNG
(2-((S)-3-Benzyl-4-methanesulfonyl-2-oxo-piperazin-...)
Show SMILES CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C(=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C23H31N7O5S2/c1-37(34,35)30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(H4,24,25,27)/t17-,18-/m0/s1
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n/an/a 459n/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125039
PNG
(2-((S)-3-Benzyl-4-methanesulfonyl-2-oxo-piperazin-...)
Show SMILES CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C(=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C23H31N7O5S2/c1-37(34,35)30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(H4,24,25,27)/t17-,18-/m0/s1
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n/an/a 642n/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125043
PNG
(2-((S)-3-Benzyl-2-oxo-piperazin-1-yl)-N-[(S)-4-gua...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)/t16-,17-/m0/s1
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n/an/a 888n/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50228755
PNG
(((S)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6@@H]-1-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c2nccs2)-[#6]-1=O)S(=O)(=O)[#6]-c1ccccc1
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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125043
PNG
(2-((S)-3-Benzyl-2-oxo-piperazin-1-yl)-N-[(S)-4-gua...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)/t16-,17-/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125031
PNG
(2-((R)-3-Benzyl-4-methanesulfonyl-2-oxo-piperazin-...)
Show SMILES CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C(=O)[C@H]1Cc1ccccc1
Show InChI InChI=1S/C23H31N7O5S2/c1-37(34,35)30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125041
PNG
(2-((R)-3-Benzyl-2-oxo-piperazin-1-yl)-N-[(S)-4-gua...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)/t16-,17+/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 factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6@H]-1-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c2nccs2)-[#6]-1=O)S(=O)(=O)[#6]-c1ccccc1
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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125038
PNG
(2-[(S)-3-(3-Guanidino-propyl)-2-oxo-piperazin-1-yl...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C19H32N10O3S/c20-18(21)26-5-1-3-12(15(31)16-25-8-10-33-16)28-14(30)11-29-9-7-24-13(17(29)32)4-2-6-27-19(22)23/h8,10,12-13,24H,1-7,9,11H2,(H,28,30)(H4,20,21,26)(H4,22,23,27)/t12-,13-/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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125041
PNG
(2-((R)-3-Benzyl-2-oxo-piperazin-1-yl)-N-[(S)-4-gua...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)/t16-,17+/m0/s1
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n/an/a 2.20E+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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125018
PNG
(CHEMBL350280 | 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 6.00E+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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125024
PNG
(2-[(S)-3-(3-Guanidino-propyl)-2-oxo-3,4-dihydro-2H...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CC=N[C@@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1 |c:14|
Show InChI InChI=1S/C19H30N10O3S/c20-18(21)26-5-1-3-12(15(31)16-25-8-10-33-16)28-14(30)11-29-9-7-24-13(17(29)32)4-2-6-27-19(22)23/h7-8,10,12-13H,1-6,9,11H2,(H,28,30)(H4,20,21,26)(H4,22,23,27)/t12-,13-/m0/s1
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n/an/a 1.40E+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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125040
PNG
(2-[(S)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12-/m0/s1
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n/an/a 1.50E+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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50125034
PNG
(2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@H](CCCNC(N)=N)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12+/m0/s1
PDB

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antibodypedia
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n/an/a 2.00E+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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Prothrombin


(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)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%