BDBM50221838 CHEMBL396172::nicotinic acid (1R,2R,3S,4S,5R,6R,7R,8S,9S)-4,8-diacetoxy-3,7-bis-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-5-yl ester

SMILES: CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@](C)(O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2cccnc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1

InChI Key: InChIKey=BRFDWBSAUKGYTR-AHNIPBHDSA-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 = 50221838   

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))	BDBM50221838 (CHEMBL396172 | nicotinic acid (1R,2R,3S,4S,5R,6R,7...) Show SMILES CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@](C)(O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2cccnc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 Show InChI InChI=1S/C39H41NO12/c1-22(41)47-28-27-20-39(52-36(27,3)4)37(5,30(28)49-33(43)24-14-9-7-10-15-24)31(50-35(45)26-18-13-19-40-21-26)29(48-23(2)42)32(38(39,6)46)51-34(44)25-16-11-8-12-17-25/h7-19,21,27-32,46H,20H2,1-6H3/t27?,28-,29-,30-,31-,32-,37+,38+,39+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.36E+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
					More data for this Ligand-Target Pair