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Compile Data Set for Download or QSAR

Found 21 hits from 3-Dimensional Pharmaceutical, 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
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 Pharmaceutical, 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
Prothrombin


(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 Pharmaceutical, 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
Prothrombin


(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 Pharmaceutical, 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
Prothrombin


(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 Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084070
PNG
(2-[3-(1-Carbamimidoyl-piperidin-4-ylmethoxy)-5-met...)
Show SMILES COC(=O)c1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC2CCN(CC2)C(N)=N)c1
Show InChI InChI=1S/C22H27N3O6S/c1-15-11-17(30-14-16-7-9-25(10-8-16)22(23)24)13-18(12-15)31-32(27,28)20-6-4-3-5-19(20)21(26)29-2/h3-6,11-13,16H,7-10,14H2,1-2H3,(H3,23,24)
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28n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084074
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES NC(=N)N1CCC(COc2cc(Cl)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
Show InChI InChI=1S/C19H21Cl2N3O4S/c20-14-9-15(27-12-13-5-7-24(8-6-13)19(22)23)11-16(10-14)28-29(25,26)18-4-2-1-3-17(18)21/h1-4,9-11,13H,5-8,12H2,(H3,22,23)
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30n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084077
PNG
(3-Amino-benzenesulfonic acid 3-(1-carbamimidoyl-pi...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2cccc(N)c2)c1
Show InChI InChI=1S/C20H26N4O4S/c1-14-9-17(27-13-15-5-7-24(8-6-15)20(22)23)12-18(10-14)28-29(25,26)19-4-2-3-16(21)11-19/h2-4,9-12,15H,5-8,13,21H2,1H3,(H3,22,23)
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32n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084069
PNG
(Benzenesulfonic acid 3-(1-carbamimidoyl-piperidin-...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C20H25N3O4S/c1-15-11-17(26-14-16-7-9-23(10-8-16)20(21)22)13-18(12-15)27-28(24,25)19-5-3-2-4-6-19/h2-6,11-13,16H,7-10,14H2,1H3,(H3,21,22)
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32n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084079
PNG
(CHEMBL423830 | Naphthalene-1-sulfonic acid 3-(1-ca...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C24H27N3O4S/c1-17-13-20(30-16-18-9-11-27(12-10-18)24(25)26)15-21(14-17)31-32(28,29)23-8-4-6-19-5-2-3-7-22(19)23/h2-8,13-15,18H,9-12,16H2,1H3,(H3,25,26)
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35n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084081
PNG
(CHEMBL166437 | Toluene-3-sulfonic acid 3-(1-carbam...)
Show SMILES Cc1cccc(c1)S(=O)(=O)Oc1cc(C)cc(OCC2CCN(CC2)C(N)=N)c1
Show InChI InChI=1S/C21H27N3O4S/c1-15-4-3-5-20(12-15)29(25,26)28-19-11-16(2)10-18(13-19)27-14-17-6-8-24(9-7-17)21(22)23/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,22,23)
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36n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084067
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES CCc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H26ClN3O4S/c1-2-15-11-17(28-14-16-7-9-25(10-8-16)21(23)24)13-18(12-15)29-30(26,27)20-6-4-3-5-19(20)22/h3-6,11-13,16H,2,7-10,14H2,1H3,(H3,23,24)
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39n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084075
PNG
(3-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-9-17(27-13-15-5-7-24(8-6-15)20(22)23)12-18(10-14)28-29(25,26)19-4-2-3-16(21)11-19/h2-4,9-12,15H,5-8,13H2,1H3,(H3,22,23)
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39n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084085
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES COc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O5S/c1-27-15-10-16(28-13-14-6-8-24(9-7-14)20(22)23)12-17(11-15)29-30(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,14H,6-9,13H2,1H3,(H3,22,23)
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44n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084073
PNG
(2-Amino-benzenesulfonic acid 3-(1-carbamimidoyl-pi...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2N)c1
Show InChI InChI=1S/C20H26N4O4S/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,6-9,13,21H2,1H3,(H3,22,23)
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52n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084082
PNG
(3-Nitro-benzenesulfonic acid 3-(1-carbamimidoyl-pi...)
Show SMILES Cc1cc(OCC2CC[N+](CC2)=C(N)[NH-])cc(OS(=O)(=O)c2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C20H24N4O6S/c1-14-9-17(29-13-15-5-7-23(8-6-15)20(21)22)12-18(10-14)30-31(27,28)19-4-2-3-16(11-19)24(25)26/h2-4,9-12,15H,5-8,13H2,1H3,(H3,21,22)
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115n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084072
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES NC(=N)N1CCC(COc2cccc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
Show InChI InChI=1S/C19H22ClN3O4S/c20-17-6-1-2-7-18(17)28(24,25)27-16-5-3-4-15(12-16)26-13-14-8-10-23(11-9-14)19(21)22/h1-7,12,14H,8-11,13H2,(H3,21,22)
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190n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084076
PNG
(4-Nitro-benzenesulfonic acid 3-(1-carbamimidoyl-pi...)
Show SMILES Cc1cc(OCC2CC[N+](CC2)=C(N)[NH-])cc(OS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C20H24N4O6S/c1-14-10-17(29-13-15-6-8-23(9-7-15)20(21)22)12-18(11-14)30-31(27,28)19-4-2-16(3-5-19)24(25)26/h2-5,10-12,15H,6-9,13H2,1H3,(H3,21,22)
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327n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084083
PNG
(4-Amino-benzenesulfonic acid 3-(1-carbamimidoyl-pi...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccc(N)cc2)c1
Show InChI InChI=1S/C20H26N4O4S/c1-14-10-17(27-13-15-6-8-24(9-7-15)20(22)23)12-18(11-14)28-29(25,26)19-4-2-16(21)3-5-19/h2-5,10-12,15H,6-9,13,21H2,1H3,(H3,22,23)
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399n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084084
PNG
(3-Trifluoromethyl-benzenesulfonic acid 3-(1-carbam...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C21H24F3N3O4S/c1-14-9-17(30-13-15-5-7-27(8-6-15)20(25)26)12-18(10-14)31-32(28,29)19-4-2-3-16(11-19)21(22,23)24/h2-4,9-12,15H,5-8,13H2,1H3,(H3,25,26)
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445n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084071
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES NC(=N)N1CCC(COc2cc(CO)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
Show InChI InChI=1S/C20H24ClN3O5S/c21-18-3-1-2-4-19(18)30(26,27)29-17-10-15(12-25)9-16(11-17)28-13-14-5-7-24(8-6-14)20(22)23/h1-4,9-11,14,25H,5-8,12-13H2,(H3,22,23)
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490n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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
Prothrombin


(Homo sapiens (Human))
BDBM50084066
PNG
(3-(1-Carbamimidoyl-piperidin-4-ylmethoxy)-5-(2-chl...)
Show SMILES COC(=O)c1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H24ClN3O6S/c1-29-20(26)15-10-16(30-13-14-6-8-25(9-7-14)21(23)24)12-17(11-15)31-32(27,28)19-5-3-2-4-18(19)22/h2-5,10-12,14H,6-9,13H2,1H3,(H3,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.70E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceutical, 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