BDBM50221827 CHEMBL396935::benzoic acid (1S,2R,3R,4R,5R,6R,7S,9R)-3,4-diacetoxy-2,6,10,10-tetramethyl-7-(3-phenyl-acryloyloxy)-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-5-yl ester

SMILES: C[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)\C=C\c1ccccc1

InChI Key: InChIKey=CIFLUOFVGNEPDQ-IAVMZCPJSA-N

Data: 1 KI

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 1 hit for monomerid = 50221827   

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
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50221827 (CHEMBL396935 | benzoic acid (1S,2R,3R,4R,5R,6R,7S,...) Show SMILES C[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C35H40O9/c1-21-29(40-22(2)36)30(41-23(3)37)31(43-32(39)25-15-11-8-12-16-25)34(6)27(19-26-20-35(21,34)44-33(26,4)5)42-28(38)18-17-24-13-9-7-10-14-24/h7-18,21,26-27,29-31H,19-20H2,1-6H3/b18-17+/t21-,26?,27+,29-,30-,31+,34-,35+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.72E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto Universitario de Bio-OrgAnica Antonio GonzAlez Curated by ChEMBL					Assay Description Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay				J Med Chem 50: 4808-17 (2007) Article DOI: 10.1021/jm070290v BindingDB Entry DOI: 10.7270/Q2K35TCP
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