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Compile Data Set for Download or QSAR

Found 84 hits from 3-Dimensional Pharmaceuticals   
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
Prothrombin


(Homo sapiens (Human))
BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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1.30n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083968
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C18H19F3N4O4S/c1-12-9-13(28-8-4-7-24-25-17(22)23)11-14(10-12)29-30(26,27)16-6-3-2-5-15(16)18(19,20)21/h2-3,5-7,9-11H,4,8H2,1H3,(H4,22,23,25)
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4.40n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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4.60n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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4.60n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083963
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C20H21N5O4S/c1-14-11-16(28-10-4-9-24-25-20(21)22)13-17(12-14)29-30(26,27)18-7-2-5-15-6-3-8-23-19(15)18/h2-3,5-9,11-13H,4,10H2,1H3,(H4,21,22,25)
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4.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083971
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cccc(c1)S(=O)(=O)Oc1cc(C)cc(OCCC=NNC(N)=N)c1
Show InChI InChI=1S/C18H22N4O4S/c1-13-5-3-6-17(11-13)27(23,24)26-16-10-14(2)9-15(12-16)25-8-4-7-21-22-18(19)20/h3,5-7,9-12H,4,8H2,1-2H3,(H4,19,20,22)
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6n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083969
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H19ClN4O4S/c1-12-9-13(25-8-4-7-21-22-17(19)20)11-14(10-12)26-27(23,24)16-6-3-2-5-15(16)18/h2-3,5-7,9-11H,4,8H2,1H3,(H4,19,20,22)
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8.30n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083967
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C18H19N5O4S/c1-13-9-15(26-8-4-7-22-23-18(20)21)11-16(10-13)27-28(24,25)17-6-3-2-5-14(17)12-19/h2-3,5-7,9-11H,4,8H2,1H3,(H4,20,21,23)
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9.10n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083966
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
Show InChI InChI=1S/C15H17ClN4O4S2/c1-10-7-11(23-6-2-5-19-20-15(17)18)9-12(8-10)24-26(21,22)14-4-3-13(16)25-14/h3-5,7-9H,2,6H2,1H3,(H4,17,18,20)
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9.20n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083961
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O4S/c1-11-8-12(26-7-3-6-22-23-17(20)21)10-13(9-11)27-28(24,25)15-5-2-4-14(18)16(15)19/h2,4-6,8-10H,3,7H2,1H3,(H4,20,21,23)
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9.40n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083957
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1
Show InChI InChI=1S/C18H19F3N4O5S/c1-12-9-13(28-8-4-7-24-25-17(22)23)11-14(10-12)30-31(26,27)16-6-3-2-5-15(16)29-18(19,20)21/h2-3,5-7,9-11H,4,8H2,1H3,(H4,22,23,25)
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11n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50064653
PNG
(2-Chloro-benzenesulfonic acid 3-methyl-5-[2-(methy...)
Show SMILES CN(CCOc1cc(C)cc(OS(=O)(=O)c2ccccc2Cl)c1)c1ccncc1
Show InChI InChI=1S/C21H21ClN2O4S/c1-16-13-18(27-12-11-24(2)17-7-9-23-10-8-17)15-19(14-16)28-29(25,26)21-6-4-3-5-20(21)22/h3-10,13-15H,11-12H2,1-2H3
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11n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083964
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCC=NNC(N)=N)c1
Show InChI InChI=1S/C18H22N4O5S/c1-13-10-14(26-9-5-8-21-22-18(19)20)12-15(11-13)27-28(23,24)17-7-4-3-6-16(17)25-2/h3-4,6-8,10-12H,5,9H2,1-2H3,(H4,19,20,22)
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11n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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13n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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13n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083972
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C18H22N4O6S2/c1-13-10-14(27-9-5-8-21-22-18(19)20)12-15(11-13)28-30(25,26)17-7-4-3-6-16(17)29(2,23)24/h3-4,6-8,10-12H,5,9H2,1-2H3,(H4,19,20,22)
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20n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070598
PNG
(2-Chloro-benzenesulfonic acid 3-(3-guanidino-propo...)
Show SMILES Cc1cc(OCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H20ClN3O4S/c1-12-9-13(24-8-4-7-21-17(19)20)11-14(10-12)25-26(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
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33n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083956
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2cccnc2)c1
Show InChI InChI=1S/C16H19N5O4S/c1-12-8-13(24-7-3-6-20-21-16(17)18)10-14(9-12)25-26(22,23)15-4-2-5-19-11-15/h2,4-6,8-11H,3,7H2,1H3,(H4,17,18,21)
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36n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083960
PNG
((2E)-2-({1-[(3-(2-cyanobenzenesulfonate)-5-methylp...)
Show SMILES Cc1cc(OCC2(CC2)C=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C20H21N5O4S/c1-14-8-16(28-13-20(6-7-20)12-24-25-19(22)23)10-17(9-14)29-30(26,27)18-5-3-2-4-15(18)11-21/h2-5,8-10,12H,6-7,13H2,1H3,(H4,22,23,25)
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40n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083962
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C21H22N4O4S/c1-15-12-17(28-11-5-10-24-25-21(22)23)14-18(13-15)29-30(26,27)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-10,12-14H,5,11H2,1H3,(H4,22,23,25)
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44n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084086
PNG
(2-Chloro-benzenesulfonic acid 3-(5-carbamimidoyl-p...)
Show SMILES Cc1cc(OCCCCCC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C19H23ClN2O4S/c1-14-11-15(25-10-6-2-3-9-19(21)22)13-16(12-14)26-27(23,24)18-8-5-4-7-17(18)20/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H3,21,22)
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69n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070596
PNG
(CHEMBL282549 | N-Methyl-N-{3-[2-(pyridin-4-ylamino...)
Show SMILES CN(c1cccc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H21N3O3S/c1-23(27(24,25)20-8-3-2-4-9-20)18-6-5-7-19(16-18)26-15-14-22-17-10-12-21-13-11-17/h2-13,16H,14-15H2,1H3,(H,21,22)
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70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084087
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2cccc(c2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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99n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084090
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2ccc(cc2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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110n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070595
PNG
(2-Chloro-benzenesulfonic acid 3-(5-guanidino-penty...)
Show SMILES Cc1cc(OCCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C19H24ClN3O4S/c1-14-11-15(26-10-6-2-5-9-23-19(21)22)13-16(12-14)27-28(24,25)18-8-4-3-7-17(18)20/h3-4,7-8,11-13H,2,5-6,9-10H2,1H3,(H4,21,22,23)
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260n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070600
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCCN(C2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-9-16(27-13-15-5-4-8-24(12-15)20(22)23)11-17(10-14)28-29(25,26)19-7-3-2-6-18(19)21/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3,(H3,22,23)
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320n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083970
PNG
((2E)-2-[3-(3-methyl-5-{[2-(trifluoromethyl)benzyl]...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OCc2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C19H21F3N4O2/c1-13-9-15(27-8-4-7-25-26-18(23)24)11-16(10-13)28-12-14-5-2-3-6-17(14)19(20,21)22/h2-3,5-7,9-11H,4,8,12H2,1H3,(H4,23,24,26)
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420n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084091
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-p...)
Show SMILES Cc1cc(OCCCC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H19ClN2O4S/c1-12-9-13(23-8-4-7-17(19)20)11-14(10-12)24-25(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)
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460n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083959
PNG
(3-((4E)-4-{[(E)-amino(imino)methyl]hydrazono}butyl...)
Show SMILES COc1cc(CCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H21ClN4O4S/c1-26-14-10-13(6-4-5-9-22-23-18(20)21)11-15(12-14)27-28(24,25)17-8-3-2-7-16(17)19/h2-3,7-12H,4-6H2,1H3,(H4,20,21,23)
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990n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083965
PNG
(3-[((2E)-2-{[(E)-amino(imino)methyl]hydrazono}ethy...)
Show SMILES COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC=NNC(N)=N)c1
Show InChI InChI=1S/C17H20N4O5S/c1-12-9-13(25-8-7-20-21-17(18)19)11-14(10-12)26-27(22,23)16-6-4-3-5-15(16)24-2/h3-7,9-11H,8H2,1-2H3,(H4,18,19,21)
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>1.00E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084089
PNG
(2-Chloro-benzenesulfonic acid 3-[1-(1-imino-ethyl)...)
Show SMILES CC(=N)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
Show InChI InChI=1S/C21H25ClN2O4S/c1-15-11-18(27-14-17-7-9-24(10-8-17)16(2)23)13-19(12-15)28-29(25,26)21-6-4-3-5-20(21)22/h3-6,11-13,17,23H,7-10,14H2,1-2H3
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1.30E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50083958
PNG
(3-[((4E)-4-{[(E)-amino(imino)methyl]hydrazono}buty...)
Show SMILES COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCC=NNC(N)=N)c1
Show InChI InChI=1S/C19H24N4O5S/c1-14-11-15(27-10-6-5-9-22-23-19(20)21)13-16(12-14)28-29(24,25)18-8-4-3-7-17(18)26-2/h3-4,7-9,11-13H,5-6,10H2,1-2H3,(H4,20,21,23)
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1.30E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human alpha thrombin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50084087
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2cccc(c2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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1.50E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084088
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-c...)
Show SMILES Cc1cc(OC[C@H]2CC[C@@H](CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H25ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-5,10-12,15-16H,6-9,13H2,1H3,(H3,23,24)/t15-,16-
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2.10E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM50084086
PNG
(2-Chloro-benzenesulfonic acid 3-(5-carbamimidoyl-p...)
Show SMILES Cc1cc(OCCCCCC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C19H23ClN2O4S/c1-14-11-15(25-10-6-2-3-9-19(21)22)13-16(12-14)26-27(23,24)18-8-5-4-7-17(18)20/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H3,21,22)
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2.40E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens)
BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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2.50E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50084090
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2ccc(cc2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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2.70E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50084087
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2cccc(c2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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2.70E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM50084088
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-c...)
Show SMILES Cc1cc(OC[C@H]2CC[C@@H](CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H25ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-5,10-12,15-16H,6-9,13H2,1H3,(H3,23,24)/t15-,16-
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2.90E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens)
BDBM50064653
PNG
(2-Chloro-benzenesulfonic acid 3-methyl-5-[2-(methy...)
Show SMILES CN(CCOc1cc(C)cc(OS(=O)(=O)c2ccccc2Cl)c1)c1ccncc1
Show InChI InChI=1S/C21H21ClN2O4S/c1-16-13-18(27-12-11-24(2)17-7-9-23-10-8-17)15-19(14-16)28-29(25,26)21-6-4-3-5-20(21)22/h3-10,13-15H,11-12H2,1-2H3
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1.10E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM50083959
PNG
(3-((4E)-4-{[(E)-amino(imino)methyl]hydrazono}butyl...)
Show SMILES COc1cc(CCCC=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H21ClN4O4S/c1-26-14-10-13(6-4-5-9-22-23-18(20)21)11-15(12-14)27-28(24,25)17-8-3-2-7-16(17)19/h2-3,7-12H,4-6H2,1H3,(H4,20,21,23)
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1.37E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant against human Serine protease chymotrypsin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50083970
PNG
((2E)-2-[3-(3-methyl-5-{[2-(trifluoromethyl)benzyl]...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OCc2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C19H21F3N4O2/c1-13-9-15(27-8-4-7-25-26-18(23)24)11-16(10-13)28-12-14-5-2-3-6-17(14)19(20,21)22/h2-3,5-7,9-11H,4,8,12H2,1H3,(H4,23,24,26)
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1.48E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human trypsin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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>1.50E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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>1.50E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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>1.50E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50084090
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2ccc(cc2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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1.70E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X


Bioorg Med Chem Lett 10: 83-5 (2000)


Article DOI: 10.1016/s0960-894x(99)00616-2
BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50083971
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cccc(c1)S(=O)(=O)Oc1cc(C)cc(OCCC=NNC(N)=N)c1
Show InChI InChI=1S/C18H22N4O4S/c1-13-5-3-6-17(11-13)27(23,24)26-16-10-14(2)9-15(12-16)25-8-4-7-21-22-18(19)20/h3,5-7,9-12H,4,8H2,1-2H3,(H4,19,20,22)
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1.70E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human trypsin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50083960
PNG
((2E)-2-({1-[(3-(2-cyanobenzenesulfonate)-5-methylp...)
Show SMILES Cc1cc(OCC2(CC2)C=NNC(N)=N)cc(OS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C20H21N5O4S/c1-14-8-16(28-13-20(6-7-20)12-24-25-19(22)23)10-17(9-14)29-30(26,27)18-5-3-2-4-15(18)11-21/h2-5,8-10,12H,6-7,13H2,1H3,(H4,22,23,25)
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1.70E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human trypsin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50083963
PNG
(3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}prop...)
Show SMILES Cc1cc(OCCC=NNC(N)=N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C20H21N5O4S/c1-14-11-16(28-10-4-9-24-25-20(21)22)13-17(12-14)29-30(26,27)18-7-2-5-15-6-3-8-23-19(15)18/h2-3,5-9,11-13H,4,10H2,1H3,(H4,21,22,25)
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2.30E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory constant against human trypsin


Bioorg Med Chem Lett 10: 1-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00632-0
BindingDB Entry DOI: 10.7270/Q2HH6J9C
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens)
BDBM50070598
PNG
(2-Chloro-benzenesulfonic acid 3-(3-guanidino-propo...)
Show SMILES Cc1cc(OCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H20ClN3O4S/c1-12-9-13(24-8-4-7-21-17(19)20)11-14(10-12)25-26(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
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2.30E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate


Bioorg Med Chem Lett 8: 1595-600 (1999)


Article DOI: 10.1016/s0960-894x(98)00290-x
BindingDB Entry DOI: 10.7270/Q20864GK
More data for this
Ligand-Target Pair
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