BDBM50065201 CHEMBL3403816

SMILES: [H][C@]12O[C@]([H])(C[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]34C[C@@]33CC[C@H](O[C@@]5([H])CN(CCO5)C5CN(C5)C(C)C)C(C)(C)[C@]3([H])CC[C@@]4([H])[C@]1(C)[C@H]2O)[C@H](OCC)C(C)(C)O

InChI Key: InChIKey=ITAXZEXGQGVKHD-GYTYNMETSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50065201   

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 3A4 (Homo sapiens (Human))	BDBM50065201 (CHEMBL3403816) Show SMILES [H][C@]12O[C@]([H])(C[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]34C[C@@]33CC[C@H](O[C@@]5([H])CN(CCO5)C5CN(C5)C(C)C)C(C)(C)[C@]3([H])CC[C@@]4([H])[C@]1(C)[C@H]2O)[C@H](OCC)C(C)(C)O |r| Show InChI InChI=1S/C42H72N2O6/c1-11-47-36(38(7,8)46)28-20-26(4)33-34(49-28)35(45)40(10)30-13-12-29-37(5,6)31(14-15-41(29)24-42(30,41)17-16-39(33,40)9)50-32-23-43(18-19-48-32)27-21-44(22-27)25(2)3/h25-36,45-46H,11-24H2,1-10H3/t26-,28-,29+,30+,31+,32+,33+,34+,35+,36+,39-,40-,41-,42+/m1/s1	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	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Satori Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substr...				Bioorg Med Chem Lett 25: 1621-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.051 BindingDB Entry DOI: 10.7270/Q2JW8GJJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50065201 (CHEMBL3403816) Show SMILES [H][C@]12O[C@]([H])(C[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]34C[C@@]33CC[C@H](O[C@@]5([H])CN(CCO5)C5CN(C5)C(C)C)C(C)(C)[C@]3([H])CC[C@@]4([H])[C@]1(C)[C@H]2O)[C@H](OCC)C(C)(C)O |r| Show InChI InChI=1S/C42H72N2O6/c1-11-47-36(38(7,8)46)28-20-26(4)33-34(49-28)35(45)40(10)30-13-12-29-37(5,6)31(14-15-41(29)24-42(30,41)17-16-39(33,40)9)50-32-23-43(18-19-48-32)27-21-44(22-27)25(2)3/h25-36,45-46H,11-24H2,1-10H3/t26-,28-,29+,30+,31+,32+,33+,34+,35+,36+,39-,40-,41-,42+/m1/s1	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	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Satori Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis				Bioorg Med Chem Lett 25: 1621-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.051 BindingDB Entry DOI: 10.7270/Q2JW8GJJ
					More data for this Ligand-Target Pair