BindingDB logo
myBDB logout

BDBM50221871 CHEMBL437009::benzoic acid (1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetoxy-6-acetoxymethyl-2-hydroxy-2,10,10-trimethyl-8-pentyloxy-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester

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

InChI Key: InChIKey=LYFCNJIUYNHKFP-BKGUSVJPSA-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 = 50221871   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
P-glycoprotein 1


(Homo sapiens (Human))		BDBM50221871
PNG
(CHEMBL437009 | benzoic acid (1S,2R,5S,6S,7S,8R,9R,...)
Show SMILES CCCCCO[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@](C)(O)CC[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H]1OC(=O)c1ccccc1
Show InChI InChI=1S/C33H46O11/c1-8-9-13-18-39-26-25-27(42-22(4)36)33(44-30(25,5)6)31(7,38)17-16-24(41-21(3)35)32(33,19-40-20(2)34)28(26)43-29(37)23-14-11-10-12-15-23/h10-12,14-15,24-28,38H,8-9,13,16-19H2,1-7H3/t24-,25+,26+,27+,28+,31+,32-,33-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.83E+3n/an/an/an/an/an/an/an/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