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PubMed code 15887966

Compile data set for download or QSAR
Found 58 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
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157339
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncn3)C(O)=O)cc2C1
Show InChI InChI=1S/C21H26N6O3/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29)
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19n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068488
PNG
((S)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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41n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin II


(Homo sapiens (human))
BDBM50068488
PNG
((S)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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620n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Trypsin


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50157339
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncn3)C(O)=O)cc2C1
Show InChI InChI=1S/C21H26N6O3/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29)
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1.36E+4n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Trypsin


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50068488
PNG
((S)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Plasmin


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50157339
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncn3)C(O)=O)cc2C1
Show InChI InChI=1S/C21H26N6O3/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29)
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7.82E+4n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Plasmin


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50068488
PNG
((S)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157339
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncn3)C(O)=O)cc2C1
Show InChI InChI=1S/C21H26N6O3/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29)
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>1.00E+5n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157335
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
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n/an/a 26n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157342
PNG
(7-(3,4,5,6-Tetrahydro-2H-[1,4'']bipyridinyl-4-ylme...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccncc3)cc2C1
Show InChI InChI=1S/C21H27N5O/c22-21(23)26-12-7-17-1-2-20(13-18(17)14-26)27-15-16-5-10-25(11-6-16)19-3-8-24-9-4-19/h1-4,8-9,13,16H,5-7,10-12,14-15H2,(H3,22,23)
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n/an/a 56n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157330
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H31N5O3/c1-2-31-22(30)24(8-13-28(14-9-24)20-5-10-27-11-6-20)17-32-21-4-3-18-7-12-29(23(25)26)16-19(18)15-21/h3-6,10-11,15H,2,7-9,12-14,16-17H2,1H3,(H3,25,26)
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n/an/a 74n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157339
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncn3)C(O)=O)cc2C1
Show InChI InChI=1S/C21H26N6O3/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29)
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n/an/a 120n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157334
PNG
(3-[4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccncc3CCC(O)=O)cc2C1
Show InChI InChI=1S/C24H31N5O3/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15-16H2,(H3,25,26)(H,30,31)
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n/an/a 160n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157332
PNG
(3-[4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CCOC(=O)CCc1cnccc1N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C26H35N5O3/c1-2-33-25(32)6-4-21-16-29-11-7-24(21)30-12-8-19(9-13-30)18-34-23-5-3-20-10-14-31(26(27)28)17-22(20)15-23/h3,5,7,11,15-16,19H,2,4,6,8-10,12-14,17-18H2,1H3,(H3,27,28)
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n/an/a 190n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157343
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES Cc1cc(ccn1)N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)(CC1)C(O)=O
Show InChI InChI=1S/C23H29N5O3/c1-16-12-19(4-8-26-16)27-10-6-23(7-11-27,21(29)30)15-31-20-3-2-17-5-9-28(22(24)25)14-18(17)13-20/h2-4,8,12-13H,5-7,9-11,14-15H2,1H3,(H3,24,25)(H,29,30)
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n/an/a 230n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167018
PNG
(4-[2-(2-Carbamimidoyl-1,2,3,4,4a,8a-hexahydro-isoq...)
Show SMILES NC(=N)N1CCc2ccc(OCCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C23H29N5O3/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30)
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n/an/a 230n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157338
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES COC(=O)c1cnccc1N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C23H29N5O3/c1-30-22(29)20-13-26-8-4-21(20)27-9-5-16(6-10-27)15-31-19-3-2-17-7-11-28(23(24)25)14-18(17)12-19/h2-4,8,12-13,16H,5-7,9-11,14-15H2,1H3,(H3,24,25)
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n/an/a 270n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167017
PNG
(4-(7-Carbamimidoyl-naphthalen-2-ylsulfanylmethyl)-...)
Show SMILES NC(=N)N1CCc2ccc(SCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C22H27N5O2S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
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n/an/a 390n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167023
PNG
(1-(4-Carbamimidoyl-phenyl)-4-(2-carbamimidoyl-1,2,...)
Show SMILES CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CCN(CC1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H34N6O3/c1-2-34-24(33)26(10-13-31(14-11-26)21-6-3-19(4-7-21)23(27)28)17-35-22-8-5-18-9-12-32(25(29)30)16-20(18)15-22/h3-8,15H,2,9-14,16-17H2,1H3,(H3,27,28)(H3,29,30)
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n/an/a 400n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157328
PNG
(7-(1-Quinolin-4-yl-piperidin-4-ylmethoxy)-3,4-dihy...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccnc4ccccc34)cc2C1
Show InChI InChI=1S/C25H29N5O/c26-25(27)30-14-10-19-5-6-21(15-20(19)16-30)31-17-18-8-12-29(13-9-18)24-7-11-28-23-4-2-1-3-22(23)24/h1-7,11,15,18H,8-10,12-14,16-17H2,(H3,26,27)
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n/an/a 420n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157327
PNG
(7-[1-(1-Imino-ethyl)-piperidin-4-ylmethoxy]-3,4-di...)
Show SMILES CC(=N)N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C18H27N5O/c1-13(19)22-7-4-14(5-8-22)12-24-17-3-2-15-6-9-23(18(20)21)11-16(15)10-17/h2-3,10,14,19H,4-9,11-12H2,1H3,(H3,20,21)
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n/an/a 510n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167020
PNG
(4-(7-Carbamimidoyl-naphthalen-2-yloxymethyl)-3,4,5...)
Show SMILES NC(=N)c1ccc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2c1
Show InChI InChI=1S/C23H24N4O3/c24-21(25)17-2-1-16-3-4-20(14-18(16)13-17)30-15-23(22(28)29)7-11-27(12-8-23)19-5-9-26-10-6-19/h1-6,9-10,13-14H,7-8,11-12,15H2,(H3,24,25)(H,28,29)
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n/an/a 510n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157340
PNG
(7-(1-Pyridin-4-ylmethyl-piperidin-4-ylmethoxy)-3,4...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccncc4)CC3)cc2C1
Show InChI InChI=1S/C22H29N5O/c23-22(24)27-12-7-19-1-2-21(13-20(19)15-27)28-16-18-5-10-26(11-6-18)14-17-3-8-25-9-4-17/h1-4,8-9,13,18H,5-7,10-12,14-16H2,(H3,23,24)
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n/an/a 800n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167027
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CC[N+](CC1)=c1ccn(C)cc1
Show InChI InChI=1S/C25H34N5O3/c1-3-32-23(31)25(9-14-29(15-10-25)21-7-11-28(2)12-8-21)18-33-22-5-4-19-6-13-30(24(26)27)17-20(19)16-22/h4-5,7-8,11-12,16H,3,6,9-10,13-15,17-18H2,1-2H3,(H3,26,27)/q+1
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n/an/a 1.13E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157345
PNG
(7-(1-Pyridin-2-ylmethyl-piperidin-4-ylmethoxy)-3,4...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1
Show InChI InChI=1S/C22H29N5O/c23-22(24)27-12-8-18-4-5-21(13-19(18)14-27)28-16-17-6-10-26(11-7-17)15-20-3-1-2-9-25-20/h1-5,9,13,17H,6-8,10-12,14-16H2,(H3,23,24)
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n/an/a 1.35E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157331
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccncc3C(O)=O)cc2C1
Show InChI InChI=1S/C22H27N5O3/c23-22(24)27-10-6-16-1-2-18(11-17(16)13-27)30-14-15-4-8-26(9-5-15)20-3-7-25-12-19(20)21(28)29/h1-3,7,11-12,15H,4-6,8-10,13-14H2,(H3,23,24)(H,28,29)
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n/an/a 1.98E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167019
PNG
(4-(7-Carbamimidoyl-naphthalene-2-sulfonylamino)-3,...)
Show SMILES NC(=N)N1CCc2ccc(cc2C1)S(=O)(=O)NC1(CCN(CC1)c1ccncc1)C(O)=O
Show InChI InChI=1S/C21H26N6O4S/c22-20(23)27-10-5-15-1-2-18(13-16(15)14-27)32(30,31)25-21(19(28)29)6-11-26(12-7-21)17-3-8-24-9-4-17/h1-4,8-9,13,25H,5-7,10-12,14H2,(H3,22,23)(H,28,29)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167028
PNG
(7-[1-(2-Amino-benzyl)-piperidin-4-ylmethoxy]-3,4-d...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1
Show InChI InChI=1S/C23H31N5O/c24-22-4-2-1-3-19(22)14-27-10-7-17(8-11-27)16-29-21-6-5-18-9-12-28(23(25)26)15-20(18)13-21/h1-6,13,17H,7-12,14-16,24H2,(H3,25,26)
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n/an/a 3.25E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50157329
PNG
(7-(Piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinol...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCNCC3)cc2C1
Show InChI InChI=1S/C16H24N4O/c17-16(18)20-8-5-13-1-2-15(9-14(13)10-20)21-11-12-3-6-19-7-4-12/h1-2,9,12,19H,3-8,10-11H2,(H3,17,18)
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n/an/a 3.34E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167021
PNG
(7-[1-(3-Amino-benzyl)-piperidin-4-ylmethoxy]-3,4-d...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1
Show InChI InChI=1S/C23H31N5O/c24-21-3-1-2-18(12-21)14-27-9-6-17(7-10-27)16-29-22-5-4-19-8-11-28(23(25)26)15-20(19)13-22/h1-5,12-13,17H,6-11,14-16,24H2,(H3,25,26)
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n/an/a 4.06E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167026
PNG
(7-(1-Acetyl-piperidin-4-ylmethoxy)-3,4-dihydro-1H-...)
Show SMILES CC(=O)N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C18H26N4O2/c1-13(23)21-7-4-14(5-8-21)12-24-17-3-2-15-6-9-22(18(19)20)11-16(15)10-17/h2-3,10,14H,4-9,11-12H2,1H3,(H3,19,20)
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n/an/a 4.06E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167024
PNG
(4-(7-Carbamimidoyl-naphthalene-2-sulfonylmethyl)-3...)
Show SMILES NC(=N)N1CCc2ccc(cc2C1)S(=O)(=O)CC1(CCN(CC1)c1ccncc1)C(O)=O
Show InChI InChI=1S/C22H27N5O4S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)32(30,31)15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
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n/an/a 5.44E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167026
PNG
(7-(1-Acetyl-piperidin-4-ylmethoxy)-3,4-dihydro-1H-...)
Show SMILES CC(=O)N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C18H26N4O2/c1-13(23)21-7-4-14(5-8-21)12-24-17-3-2-15-6-9-22(18(19)20)11-16(15)10-17/h2-3,10,14H,4-9,11-12H2,1H3,(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167017
PNG
(4-(7-Carbamimidoyl-naphthalen-2-ylsulfanylmethyl)-...)
Show SMILES NC(=N)N1CCc2ccc(SCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C22H27N5O2S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157345
PNG
(7-(1-Pyridin-2-ylmethyl-piperidin-4-ylmethoxy)-3,4...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1
Show InChI InChI=1S/C22H29N5O/c23-22(24)27-12-8-18-4-5-21(13-19(18)14-27)28-16-17-6-10-26(11-7-17)15-20-3-1-2-9-25-20/h1-5,9,13,17H,6-8,10-12,14-16H2,(H3,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167027
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CC[N+](CC1)=c1ccn(C)cc1
Show InChI InChI=1S/C25H34N5O3/c1-3-32-23(31)25(9-14-29(15-10-25)21-7-11-28(2)12-8-21)18-33-22-5-4-19-6-13-30(24(26)27)17-20(19)16-22/h4-5,7-8,11-12,16H,3,6,9-10,13-15,17-18H2,1-2H3,(H3,26,27)/q+1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157343
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES Cc1cc(ccn1)N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)(CC1)C(O)=O
Show InChI InChI=1S/C23H29N5O3/c1-16-12-19(4-8-26-16)27-10-6-23(7-11-27,21(29)30)15-31-20-3-2-17-5-9-28(22(24)25)14-18(17)13-20/h2-4,8,12-13H,5-7,9-11,14-15H2,1H3,(H3,24,25)(H,29,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167021
PNG
(7-[1-(3-Amino-benzyl)-piperidin-4-ylmethoxy]-3,4-d...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1
Show InChI InChI=1S/C23H31N5O/c24-21-3-1-2-18(12-21)14-27-9-6-17(7-10-27)16-29-22-5-4-19-8-11-28(23(25)26)15-20(19)13-22/h1-5,12-13,17H,6-11,14-16,24H2,(H3,25,26)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157335
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167030
PNG
(4-(2-Carbamimidoyl-2,3,4,5-tetrahydro-1H-benzo[c]a...)
Show SMILES NC(=N)N1CCCc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C23H29N5O3/c24-22(25)28-11-1-2-17-3-4-20(14-18(17)15-28)31-16-23(21(29)30)7-12-27(13-8-23)19-5-9-26-10-6-19/h3-6,9-10,14H,1-2,7-8,11-13,15-16H2,(H3,24,25)(H,29,30)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167028
PNG
(7-[1-(2-Amino-benzyl)-piperidin-4-ylmethoxy]-3,4-d...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1
Show InChI InChI=1S/C23H31N5O/c24-22-4-2-1-3-19(22)14-27-10-7-17(8-11-27)16-29-21-6-5-18-9-12-28(23(25)26)15-20(18)13-21/h1-6,13,17H,7-12,14-16,24H2,(H3,25,26)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157332
PNG
(3-[4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CCOC(=O)CCc1cnccc1N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C26H35N5O3/c1-2-33-25(32)6-4-21-16-29-11-7-24(21)30-12-8-19(9-13-30)18-34-23-5-3-20-10-14-31(26(27)28)17-22(20)15-23/h3,5,7,11,15-16,19H,2,4,6,8-10,12-14,17-18H2,1H3,(H3,27,28)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167018
PNG
(4-[2-(2-Carbamimidoyl-1,2,3,4,4a,8a-hexahydro-isoq...)
Show SMILES NC(=N)N1CCc2ccc(OCCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C23H29N5O3/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50167030
PNG
(4-(2-Carbamimidoyl-2,3,4,5-tetrahydro-1H-benzo[c]a...)
Show SMILES NC(=N)N1CCCc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
Show InChI InChI=1S/C23H29N5O3/c24-22(25)28-11-1-2-17-3-4-20(14-18(17)15-28)31-16-23(21(29)30)7-12-27(13-8-23)19-5-9-26-10-6-19/h3-6,9-10,14H,1-2,7-8,11-13,15-16H2,(H3,24,25)(H,29,30)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor X


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157329
PNG
(7-(Piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinol...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCNCC3)cc2C1
Show InChI InChI=1S/C16H24N4O/c17-16(18)20-8-5-13-1-2-15(9-14(13)10-20)21-11-12-3-6-19-7-4-12/h1-2,9,12,19H,3-8,10-11H2,(H3,17,18)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157327
PNG
(7-[1-(1-Imino-ethyl)-piperidin-4-ylmethoxy]-3,4-di...)
Show SMILES CC(=N)N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C18H27N5O/c1-13(19)22-7-4-14(5-8-22)12-24-17-3-2-15-6-9-23(18(20)21)11-16(15)10-17/h2-3,10,14,19H,4-9,11-12H2,1H3,(H3,20,21)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157339
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncn3)C(O)=O)cc2C1
Show InChI InChI=1S/C21H26N6O3/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167024
PNG
(4-(7-Carbamimidoyl-naphthalene-2-sulfonylmethyl)-3...)
Show SMILES NC(=N)N1CCc2ccc(cc2C1)S(=O)(=O)CC1(CCN(CC1)c1ccncc1)C(O)=O
Show InChI InChI=1S/C22H27N5O4S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)32(30,31)15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157334
PNG
(3-[4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccncc3CCC(O)=O)cc2C1
Show InChI InChI=1S/C24H31N5O3/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15-16H2,(H3,25,26)(H,30,31)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167023
PNG
(1-(4-Carbamimidoyl-phenyl)-4-(2-carbamimidoyl-1,2,...)
Show SMILES CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CCN(CC1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H34N6O3/c1-2-34-24(33)26(10-13-31(14-11-26)21-6-3-19(4-7-21)23(27)28)17-35-22-8-5-18-9-12-32(25(29)30)16-20(18)15-22/h3-8,15H,2,9-14,16-17H2,1H3,(H3,27,28)(H3,29,30)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157340
PNG
(7-(1-Pyridin-4-ylmethyl-piperidin-4-ylmethoxy)-3,4...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccncc4)CC3)cc2C1
Show InChI InChI=1S/C22H29N5O/c23-22(24)27-12-7-19-1-2-21(13-20(19)15-27)28-16-18-5-10-26(11-6-18)14-17-3-8-25-9-4-17/h1-4,8-9,13,18H,5-7,10-12,14-16H2,(H3,23,24)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157328
PNG
(7-(1-Quinolin-4-yl-piperidin-4-ylmethoxy)-3,4-dihy...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccnc4ccccc34)cc2C1
Show InChI InChI=1S/C25H29N5O/c26-25(27)30-14-10-19-5-6-21(15-20(19)16-30)31-17-18-8-12-29(13-9-18)24-7-11-28-23-4-2-1-3-22(23)24/h1-7,11,15,18H,8-10,12-14,16-17H2,(H3,26,27)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157330
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H31N5O3/c1-2-31-22(30)24(8-13-28(14-9-24)20-5-10-27-11-6-20)17-32-21-4-3-18-7-12-29(23(25)26)16-19(18)15-21/h3-6,10-11,15H,2,7-9,12-14,16-17H2,1H3,(H3,25,26)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157331
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccncc3C(O)=O)cc2C1
Show InChI InChI=1S/C22H27N5O3/c23-22(24)27-10-6-16-1-2-18(11-17(16)13-27)30-14-15-4-8-26(9-5-15)20-3-7-25-12-19(20)21(28)29/h1-3,7,11-12,15H,4-6,8-10,13-14H2,(H3,23,24)(H,28,29)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157338
PNG
(4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-...)
Show SMILES COC(=O)c1cnccc1N1CCC(COc2ccc3CCN(Cc3c2)C(N)=N)CC1
Show InChI InChI=1S/C23H29N5O3/c1-30-22(29)20-13-26-8-4-21(20)27-9-5-16(6-10-27)15-31-19-3-2-17-7-11-28(23(24)25)14-18(17)12-19/h2-4,8,12-13,16H,5-7,9-11,14-15H2,1H3,(H3,24,25)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167020
PNG
(4-(7-Carbamimidoyl-naphthalen-2-yloxymethyl)-3,4,5...)
Show SMILES NC(=N)c1ccc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2c1
Show InChI InChI=1S/C23H24N4O3/c24-21(25)17-2-1-16-3-4-20(14-18(16)13-17)30-15-23(22(28)29)7-11-27(12-8-23)19-5-9-26-10-6-19/h1-6,9-10,13-14H,7-8,11-12,15H2,(H3,24,25)(H,28,29)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50157342
PNG
(7-(3,4,5,6-Tetrahydro-2H-[1,4'']bipyridinyl-4-ylme...)
Show SMILES NC(=N)N1CCc2ccc(OCC3CCN(CC3)c3ccncc3)cc2C1
Show InChI InChI=1S/C21H27N5O/c22-21(23)26-12-7-17-1-2-20(13-18(17)14-26)27-15-16-5-10-25(11-6-16)19-3-8-24-9-4-19/h1-4,8-9,13,16H,5-7,10-12,14-15H2,(H3,22,23)
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Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50167019
PNG
(4-(7-Carbamimidoyl-naphthalene-2-sulfonylamino)-3,...)
Show SMILES NC(=N)N1CCc2ccc(cc2C1)S(=O)(=O)NC1(CCN(CC1)c1ccncc1)C(O)=O
Show InChI InChI=1S/C21H26N6O4S/c22-20(23)27-10-5-15-1-2-18(13-16(15)14-27)32(30,31)25-21(19(28)29)6-11-26(12-7-21)17-3-8-24-9-4-17/h1-4,8-9,13,25H,5-7,10-12,14H2,(H3,22,23)(H,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor II (thrombin)


J Med Chem 48: 3586-604 (2005)


Article DOI: 10.1021/jm058160e
BindingDB Entry DOI: 10.7270/Q2CR5V36
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%