Found 12 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch-clamp assay |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch-clamp assay |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
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