BDBM50221823 CHEMBL234334::nicotinic acid (1S,2R,4S,5R,6R,7S,9R,12R)-5-acetoxy-6-acetoxymethyl-7,12-bis-benzoyloxy-2,10,10-trimethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-4-yl ester

SMILES: C[C@@H]1C[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]12OC3(C)C)OC(=O)c1ccccc1

InChI Key: InChIKey=FOVSOBBPLQBYPS-RQSHUPDLSA-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 = 50221823   

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))	BDBM50221823 (CHEMBL234334 | nicotinic acid (1S,2R,4S,5R,6R,7S,9...) Show SMILES C[C@@H]1C[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]12OC3(C)C)OC(=O)c1ccccc1 |THB:28:27:18.25.24:38.39| Show InChI InChI=1S/C39H41NO11/c1-23-19-30(48-36(45)28-17-12-18-40-21-28)33(47-25(3)42)38(22-46-24(2)41)31(49-34(43)26-13-8-6-9-14-26)20-29-32(39(23,38)51-37(29,4)5)50-35(44)27-15-10-7-11-16-27/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29-,30+,31+,32-,33+,38-,39-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	710	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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