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PubMed code 18289852

Compile data set for download or QSAR
Found 22 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))
BDBM50235535
PNG
(CHEMBL559192 | N-(4-carbamimidoyl-benzyl)-2-[4-met...)
Show SMILES Cc1ccccc1CCNn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C25H29N5O2/c1-17-5-3-4-6-20(17)11-13-29-30-14-12-18(2)22(25(30)32)15-23(31)28-16-19-7-9-21(10-8-19)24(26)27/h3-10,12,14,29H,11,13,15-16H2,1-2H3,(H3,26,27)(H,28,31)
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n/an/a 23n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235527
PNG
(CHEMBL535639 | N-(4-carbamimidoylbenzyl)-2-(4-meth...)
Show SMILES Cc1ccn(NCCc2ccccc2)c(=O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H27N5O2/c1-17-12-14-29(28-13-11-18-5-3-2-4-6-18)24(31)21(17)15-22(30)27-16-19-7-9-20(10-8-19)23(25)26/h2-10,12,14,28H,11,13,15-16H2,1H3,(H3,25,26)(H,27,30)
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n/an/a 91n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235519
PNG
(2-(1-(2,5-dimethylphenethylamino)-4-methyl-2-oxo-1...)
Show SMILES Cc1ccc(C)c(CCNn2ccc(C)c(CC(=O)NCc3ccc(cc3)C(N)=N)c2=O)c1
Show InChI InChI=1S/C26H31N5O2/c1-17-4-5-18(2)22(14-17)10-12-30-31-13-11-19(3)23(26(31)33)15-24(32)29-16-20-6-8-21(9-7-20)25(27)28/h4-9,11,13-14,30H,10,12,15-16H2,1-3H3,(H3,27,28)(H,29,32)
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n/an/a 92n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235534
PNG
(CHEMBL535860 | N-(4-carbamimidoylbenzyl)-2-(1-(4-c...)
Show SMILES COc1cc(Cl)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C23H24ClN5O5S/c1-14-9-10-29(28-35(32,33)20-8-7-17(24)11-19(20)34-2)23(31)18(14)12-21(30)27-13-15-3-5-16(6-4-15)22(25)26/h3-11,28H,12-13H2,1-2H3,(H3,25,26)(H,27,30)
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n/an/a 307n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235520
PNG
(CHEMBL540119 | CHEMBL566363 | N-(4-carbamimidoylbe...)
Show SMILES Cc1ccc(C)c(c1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H27N5O4S/c1-15-4-5-17(3)21(12-15)34(32,33)28-29-11-10-16(2)20(24(29)31)13-22(30)27-14-18-6-8-19(9-7-18)23(25)26/h4-12,28H,13-14H2,1-3H3,(H3,25,26)(H,27,30)
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n/an/a 578n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235526
PNG
(CHEMBL535861 | N-(4-carbamimidoylbenzyl)-2-(1-(3,4...)
Show SMILES Cc1ccn(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H21Cl2N5O4S/c1-13-8-9-29(28-34(32,33)16-6-7-18(23)19(24)10-16)22(31)17(13)11-20(30)27-12-14-2-4-15(5-3-14)21(25)26/h2-10,28H,11-12H2,1H3,(H3,25,26)(H,27,30)
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n/an/a 885n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235521
PNG
(CHEMBL535862 | CHEMBL565508 | N-(4-carbamimidoylbe...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C23H25N5O5S/c1-15-10-11-28(27-34(31,32)19-5-3-4-18(12-19)33-2)23(30)20(15)13-21(29)26-14-16-6-8-17(9-7-16)22(24)25/h3-12,27H,13-14H2,1-2H3,(H3,24,25)(H,26,29)
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n/an/a 1.05E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235532
PNG
(CHEMBL557579 | CHEMBL572136 | N-(4-carbamimidoylbe...)
Show SMILES COc1cc(C)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H27N5O5S/c1-15-4-9-21(20(12-15)34-3)35(32,33)28-29-11-10-16(2)19(24(29)31)13-22(30)27-14-17-5-7-18(8-6-17)23(25)26/h4-12,28H,13-14H2,1-3H3,(H3,25,26)(H,27,30)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235530
PNG
(CHEMBL540121 | CHEMBL565315 | N-(4-carbamimidoylbe...)
Show SMILES Cc1ccn(NS(=O)(=O)c2cccc3ccccc23)c(=O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H25N5O4S/c1-17-13-14-31(30-36(34,35)23-8-4-6-19-5-2-3-7-21(19)23)26(33)22(17)15-24(32)29-16-18-9-11-20(12-10-18)25(27)28/h2-14,30H,15-16H2,1H3,(H3,27,28)(H,29,32)
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n/an/a 1.24E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235537
PNG
(CHEMBL559370 | N-(4-carbamimidoylbenzyl)-2-(1-(4-m...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C23H25N5O5S/c1-15-11-12-28(27-34(31,32)19-9-7-18(33-2)8-10-19)23(30)20(15)13-21(29)26-14-16-3-5-17(6-4-16)22(24)25/h3-12,27H,13-14H2,1-2H3,(H3,24,25)(H,26,29)
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n/an/a 1.85E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235536
PNG
(CHEMBL536310 | N-(4-carbamimidoylbenzyl)-2-(4-meth...)
Show SMILES Cc1ccn(NCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H25N5O4S/c1-16-11-12-28(27-15-33(31,32)19-5-3-2-4-6-19)23(30)20(16)13-21(29)26-14-17-7-9-18(10-8-17)22(24)25/h2-12,27H,13-15H2,1H3,(H3,24,25)(H,26,29)
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n/an/a 1.92E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235522
PNG
(CHEMBL556575 | CHEMBL566355 | N-(4-carbamimidoylbe...)
Show SMILES Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H23N5O4S/c1-15-11-12-27(26-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-20(28)25-14-16-7-9-17(10-8-16)21(23)24/h2-12,26H,13-14H2,1H3,(H3,23,24)(H,25,28)
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n/an/a 2.47E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235529
PNG
(CHEMBL540120 | N-((6-aminopyridin-3-yl)methyl)-2-(...)
Show SMILES Cc1ccn(N=CCc2cccc(c2)C(F)(F)F)c(=O)c1CC(=O)NCc1ccc(N)nc1 |w:6.6|
Show InChI InChI=1S/C23H22F3N5O2/c1-15-8-10-31(30-9-7-16-3-2-4-18(11-16)23(24,25)26)22(33)19(15)12-21(32)29-14-17-5-6-20(27)28-13-17/h2-6,8-11,13H,7,12,14H2,1H3,(H2,27,28)(H,29,32)
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n/an/a 2.71E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235531
PNG
(CHEMBL537450 | N-((6-aminopyridin-3-yl)methyl)-2-(...)
Show SMILES Cc1ccc(F)cc1CC=Nn1ccc(C)c(CC(=O)NCc2ccc(N)nc2)c1=O |w:9.9|
Show InChI InChI=1S/C23H24FN5O2/c1-15-3-5-19(24)11-18(15)7-9-28-29-10-8-16(2)20(23(29)31)12-22(30)27-14-17-4-6-21(25)26-13-17/h3-6,8-11,13H,7,12,14H2,1-2H3,(H2,25,26)(H,27,30)
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n/an/a 3.09E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235524
PNG
(CHEMBL540635 | N-((6-aminopyridin-3-yl)methyl)-2-(...)
Show SMILES Cc1cc(c(C)s1)-c1ccc(cc1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(N)nc2)c1=O
Show InChI InChI=1S/C26H27N5O4S2/c1-16-10-11-31(26(33)22(16)13-25(32)29-15-19-4-9-24(27)28-14-19)30-37(34,35)21-7-5-20(6-8-21)23-12-17(2)36-18(23)3/h4-12,14,30H,13,15H2,1-3H3,(H2,27,28)(H,29,32)
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n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235518
PNG
(CHEMBL254683 | N-((3-fluoro-4-methylpyridin-2-yl)m...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2nccc(C)c2F)c1=O
Show InChI InChI=1S/C24H27FN4O4S/c1-4-5-18-6-8-19(9-7-18)34(32,33)28-29-13-11-16(2)20(24(29)31)14-22(30)27-15-21-23(25)17(3)10-12-26-21/h6-13,28H,4-5,14-15H2,1-3H3,(H,27,30)
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n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235525
PNG
(2-(1-(2-chloro-6-methylphenylsulfonamido)-4-methyl...)
Show SMILES Cc1ccnc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3c(C)cccc3Cl)c2=O)c1F
Show InChI InChI=1S/C22H22ClFN4O4S/c1-13-8-10-28(27-33(31,32)21-15(3)5-4-6-17(21)23)22(30)16(13)11-19(29)26-12-18-20(24)14(2)7-9-25-18/h4-10,27H,11-12H2,1-3H3,(H,26,29)
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n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235539
PNG
(CHEMBL537893 | N-((6-aminopyridin-3-yl)methyl)-2-(...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(N)nc2)c1=O
Show InChI InChI=1S/C22H25N5O6S/c1-14-8-9-27(26-34(30,31)19-6-5-16(32-2)10-18(19)33-3)22(29)17(14)11-21(28)25-13-15-4-7-20(23)24-12-15/h4-10,12,26H,11,13H2,1-3H3,(H2,23,24)(H,25,28)
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n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235538
PNG
(CHEMBL401261 | N-((3-fluoro-4-methylpyridin-2-yl)m...)
Show SMILES Cc1ccnc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3ccccc3S(C)(=O)=O)c2=O)c1F
Show InChI InChI=1S/C22H23FN4O6S2/c1-14-9-11-27(26-35(32,33)19-7-5-4-6-18(19)34(3,30)31)22(29)16(14)12-20(28)25-13-17-21(23)15(2)8-10-24-17/h4-11,26H,12-13H2,1-3H3,(H,25,28)
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n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235528
PNG
(CHEMBL537894 | N-((2-aminopyridin-4-yl)methyl)-2-(...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccnc(N)c2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-3-16-4-6-18(7-5-16)32(30,31)26-27-11-9-15(2)19(22(27)29)13-21(28)25-14-17-8-10-24-20(23)12-17/h4-12,26H,3,13-14H2,1-2H3,(H2,23,24)(H,25,28)
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n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235523
PNG
(CHEMBL558792 | N-((2-aminopyridin-4-yl)methyl)-2-(...)
Show SMILES Cc1ccn(NCS(=O)(=O)c2ccc(Cl)cc2)c(=O)c1CC(=O)NCc1ccnc(N)c1
Show InChI InChI=1S/C21H22ClN5O4S/c1-14-7-9-27(26-13-32(30,31)17-4-2-16(22)3-5-17)21(29)18(14)11-20(28)25-12-15-6-8-24-19(23)10-15/h2-10,26H,11-13H2,1H3,(H2,23,24)(H,25,28)
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PubMed
n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50235533
PNG
(2-(1-(5-chloro-2-fluorophenethylamino)-4-methyl-2-...)
Show SMILES Cc1ccnc(CNC(=O)Cc2c(C)ccn(NCCc3cc(Cl)ccc3F)c2=O)c1F
Show InChI InChI=1S/C23H23ClF2N4O2/c1-14-7-10-30(29-9-6-16-11-17(24)3-4-19(16)25)23(32)18(14)12-21(31)28-13-20-22(26)15(2)5-8-27-20/h3-5,7-8,10-11,29H,6,9,12-13H2,1-2H3,(H,28,31)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
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UniChem
Article
PubMed
n/an/a>4.44E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%