Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50538098' 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 3A4
(Homo sapiens (Human)) | BDBM50538098
(CHEMBL4640031)Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)Nc1cc(ccn1)-c1cn([C@H]2CC[C@@](C)(O)CC2)c2cnccc12 |r,wU:23.25,5.5,1.0,wD:20.21,(67.8,-7.39,;66.77,-6.25,;65.27,-6.57,;64.23,-5.42,;64.7,-3.97,;66.21,-3.64,;66.68,-2.18,;67.24,-4.79,;62.73,-5.75,;62.26,-7.22,;61.69,-4.61,;60.19,-4.94,;59.72,-6.41,;58.21,-6.74,;57.18,-5.6,;57.64,-4.14,;59.15,-3.8,;57.75,-8.2,;58.66,-9.44,;57.76,-10.69,;58.24,-12.15,;57.22,-13.3,;57.69,-14.75,;59.2,-15.07,;58.8,-16.55,;60.28,-16.15,;60.23,-13.92,;59.75,-12.45,;56.29,-10.22,;54.95,-11,;53.61,-10.23,;53.62,-8.69,;54.95,-7.92,;56.28,-8.68,)| Show InChI InChI=1S/C26H33N5O3/c1-17-14-30(15-18(2)34-17)25(32)29-24-12-19(6-11-28-24)22-16-31(23-13-27-10-7-21(22)23)20-4-8-26(3,33)9-5-20/h6-7,10-13,16-18,20,33H,4-5,8-9,14-15H2,1-3H3,(H,28,29,32)/t17-,18+,20-,26+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation (GNF)
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 II (unknown origin) |
J Med Chem 63: 2958-2973 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01624 BindingDB Entry DOI: 10.7270/Q2WQ079V |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50538098
(CHEMBL4640031)Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)Nc1cc(ccn1)-c1cn([C@H]2CC[C@@](C)(O)CC2)c2cnccc12 |r,wU:23.25,5.5,1.0,wD:20.21,(67.8,-7.39,;66.77,-6.25,;65.27,-6.57,;64.23,-5.42,;64.7,-3.97,;66.21,-3.64,;66.68,-2.18,;67.24,-4.79,;62.73,-5.75,;62.26,-7.22,;61.69,-4.61,;60.19,-4.94,;59.72,-6.41,;58.21,-6.74,;57.18,-5.6,;57.64,-4.14,;59.15,-3.8,;57.75,-8.2,;58.66,-9.44,;57.76,-10.69,;58.24,-12.15,;57.22,-13.3,;57.69,-14.75,;59.2,-15.07,;58.8,-16.55,;60.28,-16.15,;60.23,-13.92,;59.75,-12.45,;56.29,-10.22,;54.95,-11,;53.61,-10.23,;53.62,-8.69,;54.95,-7.92,;56.28,-8.68,)| Show InChI InChI=1S/C26H33N5O3/c1-17-14-30(15-18(2)34-17)25(32)29-24-12-19(6-11-28-24)22-16-31(23-13-27-10-7-21(22)23)20-4-8-26(3,33)9-5-20/h6-7,10-13,16-18,20,33H,4-5,8-9,14-15H2,1-3H3,(H,28,29,32)/t17-,18+,20-,26+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation (GNF)
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 I (unknown origin) |
J Med Chem 63: 2958-2973 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01624 BindingDB Entry DOI: 10.7270/Q2WQ079V |
More data for this Ligand-Target Pair | |