BDBM50398051 CHEMBL2181777
SMILES: Cc1ccc(nc1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1
InChI Key: InChIKey=LEMKJLWZCSZLJU-GZTJUZNOSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50398051 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398051
(CHEMBL2181777)Show SMILES Cc1ccc(nc1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O4/c1-22-8-16-28(36-21-22)32-31(24-6-3-4-7-24)27-15-12-25(20-29(27)39(32)2)33(42)38-35(18-5-19-35)34(43)37-26-13-9-23(10-14-26)11-17-30(40)41/h8-17,20-21,24H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-11+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398051
(CHEMBL2181777)Show SMILES Cc1ccc(nc1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O4/c1-22-8-16-28(36-21-22)32-31(24-6-3-4-7-24)27-15-12-25(20-29(27)39(32)2)33(42)38-35(18-5-19-35)34(43)37-26-13-9-23(10-14-26)11-17-30(40)41/h8-17,20-21,24H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-11+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this Ligand-Target Pair | |