BDBM50221848 CHEMBL412851::benzoic acid (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetoxy-6-acetoxymethyl-2-hydroxy-2,10,10-trimethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester

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

InChI Key: InChIKey=SUKGHCPJNGDNSA-FADIBSPTSA-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 = 50221848   

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))	BDBM50221848 (CHEMBL412851 | benzoic acid (1S,2R,4S,5R,6R,7S,9R,...) Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1 |THB:10:9:5.7.6:15.16| Show InChI InChI=1S/C30H38O12/c1-16(31)37-15-29-23(41-26(35)20-11-9-8-10-12-20)13-21-24(39-18(3)33)30(29,42-27(21,5)6)28(7,36)14-22(38-17(2)32)25(29)40-19(4)34/h8-12,21-25,36H,13-15H2,1-7H3/t21-,22+,23+,24-,25+,28-,29-,30+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.39E+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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