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23 similar compounds to monomer 50228866

Compile data set for download or QSAR
Wt: 495.6
BDBM12967
Wt: 499.6
BDBM14117
Wt: 525.6
BDBM50072538
Wt: 545.6
BDBM50072539
Wt: 480.5
BDBM50125038
Wt: 494.5
BDBM50125040
Wt: 471.5
BDBM50125041
Wt: 471.5
BDBM50125043
Wt: 478.5
BDBM50125024
Wt: 494.5
BDBM50125034
Wt: 381.4
BDBM50124980
Wt: 491.6
BDBM50124981
Wt: 499.5
BDBM50125007
Wt: 471.5
BDBM50125015
Wt: 438.5
BDBM50228892
Displayed 1 to 15 (of 23 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 12967,14117,50072538,50072539,50125038,50125040,50125041,50125043,50125024,50125034,50124980,50124981,50125007,50125015,50228892   
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
Trypsin


(Bos taurus (bovine))
BDBM14117
PNG
((2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-y...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O3S/c1-27-18(15-16-7-3-2-4-8-16)23(34)31-13-6-10-19(31)21(33)30-17(9-5-11-29-24(25)26)20(32)22-28-12-14-35-22/h2-4,7-8,12,14,17-19,27H,5-6,9-11,13,15H2,1H3,(H,30,33)(H4,25,26,29)/t17?,18-,19+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14117
PNG
((2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-y...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C24H33N7O3S/c1-27-18(15-16-7-3-2-4-8-16)23(34)31-13-6-10-19(31)21(33)30-17(9-5-11-29-24(25)26)20(32)22-28-12-14-35-22/h2-4,7-8,12,14,17-19,27H,5-6,9-11,13,15H2,1H3,(H,30,33)(H4,25,26,29)/t17?,18-,19+/m1/s1
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2.10n/a 19n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072538
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propyl)-octahydro-pyrro...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CCCc3ccccc3)CC(=O)N12)C(=O)c1nccs1
Show InChI InChI=1S/C26H35N7O3S/c27-26(28)30-12-4-9-20(23(35)25-29-13-15-37-25)31-24(36)21-11-10-19-16-32(17-22(34)33(19)21)14-5-8-18-6-2-1-3-7-18/h1-3,6-7,13,15,19-21H,4-5,8-12,14,16-17H2,(H,31,36)(H4,27,28,30)/t19-,20?,21-/m0/s1
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17n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072539
PNG
((6S,8aS)-2-(3-Cyclohexyl-propionyl)-4-oxo-octahydr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H39N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20H,1-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1
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24n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124981
PNG
(CHEMBL166317 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCCC(CCC2CCNCC2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N7O3S/c24-23(25)28-9-1-4-18(20(32)21-27-12-14-34-21)29-19(31)15-30-13-2-3-17(22(30)33)6-5-16-7-10-26-11-8-16/h12,14,16-18,26H,1-11,13,15H2,(H,29,31)(H4,24,25,28)/t17?,18-/m1/s1
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n/an/a 65n/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))
BDBM50125007
PNG
(CHEMBL423281 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)C(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H29N7O4S/c24-23(25)27-8-4-7-17(21(34)22-26-9-12-35-22)28-18(31)14-29-10-11-30(15-20(29)33)19(32)13-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,28,31)(H4,24,25,27)/t17-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


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


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


(Homo sapiens (Human))
BDBM50125007
PNG
(CHEMBL423281 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)C(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H29N7O4S/c24-23(25)27-8-4-7-17(21(34)22-26-9-12-35-22)28-18(31)14-29-10-11-30(15-20(29)33)19(32)13-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,28,31)(H4,24,25,27)/t17-/m1/s1
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n/an/a 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: 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))
BDBM50124980
PNG
(CHEMBL351052 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C15H23N7O3S/c16-15(17)20-3-1-2-10(13(25)14-19-5-7-26-14)21-11(23)9-22-6-4-18-8-12(22)24/h5,7,10,18H,1-4,6,8-9H2,(H,21,23)(H4,16,17,20)/t10-/m1/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 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))
BDBM50125015
PNG
(2-(4-Benzyl-2-oxo-piperazin-1-yl)-N-[(R)-4-guanidi...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O3S/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-33-21)27-18(30)14-29-11-10-28(15-19(29)31)13-16-5-2-1-3-6-16/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 1.40E+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
Coagulation factor X


(Homo sapiens (Human))
BDBM50125015
PNG
(2-(4-Benzyl-2-oxo-piperazin-1-yl)-N-[(R)-4-guanidi...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O3S/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-33-21)27-18(30)14-29-11-10-28(15-19(29)31)13-16-5-2-1-3-6-16/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 771n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50124981
PNG
(CHEMBL166317 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCCC(CCC2CCNCC2)C1=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N7O3S/c24-23(25)28-9-1-4-18(20(32)21-27-12-14-34-21)29-19(31)15-30-13-2-3-17(22(30)33)6-5-16-7-10-26-11-8-16/h12,14,16-18,26H,1-11,13,15H2,(H,29,31)(H4,24,25,28)/t17?,18-/m1/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: 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))
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
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)


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))
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)


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))
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)


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))
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)


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))
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)


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))
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)


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))
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)


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))
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
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)


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))
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)


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))
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)


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))
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)


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))
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 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)


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


(Homo sapiens (Human))
BDBM50228892
PNG
(4-methyl-pentanoic acid {(S)-1-[(S)-4-guanidino-1-...)
Show SMILES CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C20H34N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16H,5-9H2,1-4H3,(H,25,29)(H,26,27)(H4,21,22,24)/t14-,16-/m0/s1
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n/an/a 850n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories, LLC

Curated by ChEMBL


Assay Description
Inhibition of F11a


Bioorg Med Chem Lett 16: 3049-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.052
BindingDB Entry DOI: 10.7270/Q2X34X32
More data for this
Ligand-Target Pair
Thrombin and 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 1.50E+5n/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))
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 11n/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))
BDBM50124980
PNG
(CHEMBL351052 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C15H23N7O3S/c16-15(17)20-3-1-2-10(13(25)14-19-5-7-26-14)21-11(23)9-22-6-4-18-8-12(22)24/h5,7,10,18H,1-4,6,8-9H2,(H,21,23)(H4,16,17,20)/t10-/m1/s1
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n/an/a 2.20E+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: 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 XI


(Homo sapiens (Human))
BDBM12967
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C22H37N7O4S/c1-12(2)11-16(27-14(5)30)19(32)29-17(13(3)4)20(33)28-15(7-6-8-26-22(23)24)18(31)21-25-9-10-34-21/h9-10,12-13,15-17H,6-8,11H2,1-5H3,(H,27,30)(H,28,33)(H,29,32)(H4,23,24,26)/t15-,16-,17-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50228892
PNG
(4-methyl-pentanoic acid {(S)-1-[(S)-4-guanidino-1-...)
Show SMILES CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C20H34N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16H,5-9H2,1-4H3,(H,25,29)(H,26,27)(H4,21,22,24)/t14-,16-/m0/s1
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n/an/a 850n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


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))
BDBM12967
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C22H37N7O4S/c1-12(2)11-16(27-14(5)30)19(32)29-17(13(3)4)20(33)28-15(7-6-8-26-22(23)24)18(31)21-25-9-10-34-21/h9-10,12-13,15-17H,6-8,11H2,1-5H3,(H,27,30)(H,28,33)(H,29,32)(H4,23,24,26)/t15-,16-,17-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM12967
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C22H37N7O4S/c1-12(2)11-16(27-14(5)30)19(32)29-17(13(3)4)20(33)28-15(7-6-8-26-22(23)24)18(31)21-25-9-10-34-21/h9-10,12-13,15-17H,6-8,11H2,1-5H3,(H,27,30)(H,28,33)(H,29,32)(H4,23,24,26)/t15-,16-,17-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair