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Compile Data Set for Download or QSAR

Found 374 hits from 3-Dimensional Pharmaceuticals Inc   
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
Thrombin and coagulation factor X


(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 Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126647
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H20ClN3O5S/c1-12-9-13(24-7-4-8-25-21-17(19)20)11-14(10-12)26-27(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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2.10n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149023
PNG
(3-{[1-({[(diaminomethylidene)amino]oxy}methyl)cycl...)
Show SMILES CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CONC(N)=N)CC2)c1
Show InChI InChI=1S/C22H30N4O4/c1-3-7-26(12-17-4-8-28-13-17)20(27)18-9-16(2)10-19(11-18)29-14-22(5-6-22)15-30-25-21(23)24/h4,8-11,13H,3,5-7,12,14-15H2,1-2H3,(H4,23,24,25)
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4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149022
PNG
(CHEMBL421081 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCC2(CONC(N)=N)CC2)cc(c1)C(=O)N(CC1CC1)Cc1ccoc1
Show InChI InChI=1S/C23H30N4O4/c1-16-8-19(21(28)27(11-17-2-3-17)12-18-4-7-29-13-18)10-20(9-16)30-14-23(5-6-23)15-31-26-22(24)25/h4,7-10,13,17H,2-3,5-6,11-12,14-15H2,1H3,(H4,24,25,26)
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4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b24-7+
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4.40n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(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 Inc

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
Thrombin and coagulation factor X


(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 Inc

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
Thrombin and coagulation factor X


(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 Inc

Curated by ChEMBL


Assay Description
Anti- Thrombin activity using standard chromogenic assay


Bioorg Med Chem Lett 10: 79-82 (2000)


Article DOI: 10.1016/s0960-894x(99)00617-4
BindingDB Entry DOI: 10.7270/Q2GH9H6F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b24-9+
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4.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126640
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C23H25N3O7S2/c1-17-14-18(31-12-7-13-32-26-23(24)25)16-19(15-17)33-35(29,30)22-11-6-5-10-21(22)34(27,28)20-8-3-2-4-9-20/h2-6,8-11,14-16H,7,12-13H2,1H3,(H4,24,25,26)
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4.80n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149015
PNG
(CHEMBL122144 | Oxyguanidine derivative)
Show SMILES CCN(C1CCCCC1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C20H32N4O3/c1-3-24(17-8-5-4-6-9-17)19(25)16-12-15(2)13-18(14-16)26-10-7-11-27-23-20(21)22/h12-14,17H,3-11H2,1-2H3,(H4,21,22,23)
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6n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149020
PNG
(CHEMBL122696 | Oxyguanidine derivative)
Show SMILES CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C21H30N4O4S/c1-3-30-10-6-25(14-17-5-9-27-15-17)20(26)18-11-16(2)12-19(13-18)28-7-4-8-29-24-21(22)23/h5,9,11-13,15H,3-4,6-8,10,14H2,1-2H3,(H4,22,23,24)
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6n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b21-7+
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6n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126634
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C20H22N4O5S/c1-14-11-16(27-9-4-10-28-24-20(21)22)13-17(12-14)29-30(25,26)18-7-2-5-15-6-3-8-23-19(15)18/h2-3,5-8,11-13H,4,9-10H2,1H3,(H4,21,22,24)
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6.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126642
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C18H23N3O6S/c1-13-10-14(25-8-5-9-26-21-18(19)20)12-15(11-13)27-28(22,23)17-7-4-3-6-16(17)24-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
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6.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50148990
PNG
(CHEMBL421243 | Oxyguanidine derivative)
Show SMILES CC(C)CCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C22H32N4O4/c1-16(2)5-7-26(14-18-6-10-28-15-18)21(27)19-11-17(3)12-20(13-19)29-8-4-9-30-25-22(23)24/h6,10-13,15-16H,4-5,7-9,14H2,1-3H3,(H4,23,24,25)
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7n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126652
PNG
(2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-...)
Show SMILES Cc1cc(OCC2(CONC(N)=N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
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7.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50148994
PNG
(CHEMBL421096 | Oxyguanidine derivative)
Show SMILES CCCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C21H30N4O4/c1-3-4-7-25(14-17-6-10-27-15-17)20(26)18-11-16(2)12-19(13-18)28-8-5-9-29-24-21(22)23/h6,10-13,15H,3-5,7-9,14H2,1-2H3,(H4,22,23,24)
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8n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149008
PNG
(CHEMBL122205 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(CCCCCC(N)=O)C1CCCCC1
Show InChI InChI=1S/C24H39N5O4/c1-18-15-19(17-21(16-18)32-13-8-14-33-28-24(26)27)23(31)29(20-9-4-2-5-10-20)12-7-3-6-11-22(25)30/h15-17,20H,2-14H2,1H3,(H2,25,30)(H4,26,27,28)
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8n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b21-7+
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8.30n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149017
PNG
(CHEMBL341539 | Oxyguanidine derivative)
Show SMILES CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C20H28N4O4/c1-3-6-24(13-16-5-9-26-14-16)19(25)17-10-15(2)11-18(12-17)27-7-4-8-28-23-20(21)22/h5,9-12,14H,3-4,6-8,13H2,1-2H3,(H4,21,22,23)
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9n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50148988
PNG
(CHEMBL123028 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(CC=C)C1CCCCC1
Show InChI InChI=1S/C21H32N4O3/c1-3-10-25(18-8-5-4-6-9-18)20(26)17-13-16(2)14-19(15-17)27-11-7-12-28-24-21(22)23/h3,13-15,18H,1,4-12H2,2H3,(H4,22,23,24)
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9n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b22-7+
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9.10n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(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)/b19-5+
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9.20n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(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)/b22-6+
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9.40n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126650
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C18H20N4O5S/c1-13-9-15(25-7-4-8-26-22-18(20)21)11-16(10-13)27-28(23,24)17-6-3-2-5-14(17)12-19/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,20,21,22)
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9.90n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149032
PNG
(CHEMBL123226 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(CC=C)C1CCCC1
Show InChI InChI=1S/C20H30N4O3/c1-3-9-24(17-7-4-5-8-17)19(25)16-12-15(2)13-18(14-16)26-10-6-11-27-23-20(21)22/h3,12-14,17H,1,4-11H2,2H3,(H4,21,22,23)
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10n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50148999
PNG
(CHEMBL121892 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(CC1CC1)Cc1ccoc1
Show InChI InChI=1S/C21H28N4O4/c1-15-9-18(11-19(10-15)28-6-2-7-29-24-21(22)23)20(26)25(12-16-3-4-16)13-17-5-8-27-14-17/h5,8-11,14,16H,2-4,6-7,12-13H2,1H3,(H4,22,23,24)
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11n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b24-7+
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11n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(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)/b21-8+
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11n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(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 Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126635
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)ethoxy]-5...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C18H23N3O7S2/c1-13-10-14(26-8-5-9-27-21-18(19)20)12-15(11-13)28-30(24,25)17-7-4-3-6-16(17)29(2,22)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
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12n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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 Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126651
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2cccc3cnccc23)c1
Show InChI InChI=1S/C20H22N4O5S/c1-14-10-16(27-8-3-9-28-24-20(21)22)12-17(11-14)29-30(25,26)19-5-2-4-15-13-23-7-6-18(15)19/h2,4-7,10-13H,3,8-9H2,1H3,(H4,21,22,24)
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13n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00125-2
BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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 Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084068
PNG
(2-Trifluoromethyl-benzenesulfonic acid 3-(1-carbam...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C21H24F3N3O4S/c1-14-10-16(30-13-15-6-8-27(9-7-15)20(25)26)12-17(11-14)31-32(28,29)19-5-3-2-4-18(19)21(22,23)24/h2-5,10-12,15H,6-9,13H2,1H3,(H3,25,26)
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14n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Anti- Thrombin activity using standard chromogenic assay


Bioorg Med Chem Lett 10: 79-82 (2000)


Article DOI: 10.1016/s0960-894x(99)00617-4
BindingDB Entry DOI: 10.7270/Q2GH9H6F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50148987
PNG
(CHEMBL125772 | Oxyguanidine derivative)
Show SMILES CCCN(CC1CCC1)C(=O)c1cc(Cl)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C19H29ClN4O3/c1-2-7-24(13-14-5-3-6-14)18(25)15-10-16(20)12-17(11-15)26-8-4-9-27-23-19(21)22/h10-12,14H,2-9,13H2,1H3,(H4,21,22,23)
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16n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084080
PNG
(2-Nitro-benzenesulfonic acid 3-(1-carbamimidoyl-pi...)
Show SMILES Cc1cc(OCC2CC[N+](CC2)=C(N)[NH-])cc(OS(=O)(=O)c2ccccc2[N+]([O-])=O)c1
Show InChI InChI=1S/C20H24N4O6S/c1-14-10-16(29-13-15-6-8-23(9-7-15)20(21)22)12-17(11-14)30-31(27,28)19-5-3-2-4-18(19)24(25)26/h2-5,10-12,15H,6-9,13H2,1H3,(H3,21,22)
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16n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Anti- Thrombin activity using standard chromogenic assay


Bioorg Med Chem Lett 10: 79-82 (2000)


Article DOI: 10.1016/s0960-894x(99)00617-4
BindingDB Entry DOI: 10.7270/Q2GH9H6F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149034
PNG
(CHEMBL124164 | Oxyguanidine derivative)
Show SMILES NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC1CC1)Cc1ccoc1
Show InChI InChI=1S/C20H25ClN4O4/c21-17-8-16(9-18(10-17)28-5-1-6-29-24-20(22)23)19(26)25(11-14-2-3-14)12-15-4-7-27-13-15/h4,7-10,13-14H,1-3,5-6,11-12H2,(H4,22,23,24)
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17n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149027
PNG
(CHEMBL121686 | Oxyguanidine derivative)
Show SMILES CCCN(CC1CCC1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C20H32N4O3/c1-3-8-24(14-16-6-4-7-16)19(25)17-11-15(2)12-18(13-17)26-9-5-10-27-23-20(21)22/h11-13,16H,3-10,14H2,1-2H3,(H4,21,22,23)
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17n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)/b21-8+
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20n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149019
PNG
(CHEMBL123453 | Oxyguanidine derivative)
Show SMILES NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)Cc1ccoc1
Show InChI InChI=1S/C19H23ClN4O4/c1-2-5-24(12-14-4-8-26-13-14)18(25)15-9-16(20)11-17(10-15)27-6-3-7-28-23-19(21)22/h2,4,8-11,13H,1,3,5-7,12H2,(H4,21,22,23)
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20n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149000
PNG
(CHEMBL332660 | Oxyguanidine derivative)
Show SMILES CCCN(Cc1ccc(F)cc1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C22H29FN4O3/c1-3-9-27(15-17-5-7-19(23)8-6-17)21(28)18-12-16(2)13-20(14-18)29-10-4-11-30-26-22(24)25/h5-8,12-14H,3-4,9-11,15H2,1-2H3,(H4,24,25,26)
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21n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149014
PNG
(CHEMBL121817 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(CC1CCCCC1)Cc1ccoc1
Show InChI InChI=1S/C24H34N4O4/c1-18-12-21(14-22(13-18)31-9-5-10-32-27-24(25)26)23(29)28(16-20-8-11-30-17-20)15-19-6-3-2-4-7-19/h8,11-14,17,19H,2-7,9-10,15-16H2,1H3,(H4,25,26,27)
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21n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149003
PNG
(CHEMBL123440 | N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY...)
Show SMILES NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C1CCCC1
Show InChI InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
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21n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084078
PNG
(2,3-Dichloro-benzenesulfonic acid 3-(1-carbamimido...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
Show InChI InChI=1S/C20H23Cl2N3O4S/c1-13-9-15(28-12-14-5-7-25(8-6-14)20(23)24)11-16(10-13)29-30(26,27)18-4-2-3-17(21)19(18)22/h2-4,9-11,14H,5-8,12H2,1H3,(H3,23,24)
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22n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Anti- Thrombin activity using standard chromogenic assay


Bioorg Med Chem Lett 10: 79-82 (2000)


Article DOI: 10.1016/s0960-894x(99)00617-4
BindingDB Entry DOI: 10.7270/Q2GH9H6F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149002
PNG
(CHEMBL330788 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(Cc1ccoc1)C1CCC1
Show InChI InChI=1S/C21H28N4O4/c1-15-10-17(12-19(11-15)28-7-3-8-29-24-21(22)23)20(26)25(18-4-2-5-18)13-16-6-9-27-14-16/h6,9-12,14,18H,2-5,7-8,13H2,1H3,(H4,22,23,24)
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22n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149010
PNG
(CHEMBL339909 | Oxyguanidine derivative)
Show SMILES CCCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C18H27ClN4O3/c1-2-6-23(12-13-4-5-13)17(24)14-9-15(19)11-16(10-14)25-7-3-8-26-22-18(20)21/h9-11,13H,2-8,12H2,1H3,(H4,20,21,22)
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23n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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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24n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of thrombin


J Med Chem 41: 2068-75 (1998)


Article DOI: 10.1021/jm970796l
BindingDB Entry DOI: 10.7270/Q269748G
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149037
PNG
(CHEMBL125603 | Oxyguanidine derivative)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(c1)C(=O)N(CC1CC1)Cc1ccncc1
Show InChI InChI=1S/C22H29N5O3/c1-16-11-19(13-20(12-16)29-9-2-10-30-26-22(23)24)21(28)27(14-17-3-4-17)15-18-5-7-25-8-6-18/h5-8,11-13,17H,2-4,9-10,14-15H2,1H3,(H4,23,24,26)
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24n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
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