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BDBM50194404 CHEMBL374704::phenyl-acetic acid (3S,4aR,4bS,6S,8R,8aS,10aR)-6-acetoxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthren-8-ylmethyl ester

SMILES: CC(=O)O[C@H]1C[C@@H](COC(=O)Cc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1

InChI Key: InChIKey=CZMPEUNASXGPIM-MZVJIUFZSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50194404   
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
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50194404
PNG
(CHEMBL374704 | phenyl-acetic acid (3S,4aR,4bS,6S,8...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)Cc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C30H34O8/c1-18(31)37-23-14-21(17-36-25(32)13-19-7-5-4-6-8-19)29(2)11-9-22-28(34)38-24(20-10-12-35-16-20)15-30(22,3)27(29)26(23)33/h4-8,10,12,16,21-24,27H,9,11,13-15,17H2,1-3H3/t21-,22-,23-,24-,27-,29-,30-/m0/s1
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
BindingDB Entry DOI: 10.7270/Q2QN66CC
More data for this
Ligand-Target Pair