Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50042631 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)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |
Thymidylate kinase
(Homo sapiens (Human)) | BDBM50428613
(CHEMBL2331747)Show SMILES Cc1cn([C@H]2CCCN(C2)S(=O)(=O)c2ccc(O)c(Oc3cccc(Cl)c3)c2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | >2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate kinase |
Bioorg Med Chem Lett 23: 169-73 (2012)
Article DOI: 10.1016/j.bmcl.2012.10.128 BindingDB Entry DOI: 10.7270/Q22J6D74 |
More data for this Ligand-Target Pair | |