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BDBM50194402 CHEMBL218418::acetic acid (3S,4aR,4bS,6S,8R,8aS,10aR)-8-acetoxymethyl-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthren-6-yl ester

SMILES: CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=LNNWPEOCROHIMA-KPZRBPSZSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50194402   
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))		BDBM50194402
PNG
(CHEMBL218418 | acetic acid (3S,4aR,4bS,6S,8R,8aS,1...)
Show SMILES CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H30O8/c1-13(25)30-12-16-9-18(31-14(2)26)20(27)21-23(16,3)7-5-17-22(28)32-19(10-24(17,21)4)15-6-8-29-11-15/h6,8,11,16-19,21H,5,7,9-10,12H2,1-4H3/t16-,17-,18-,19-,21-,23-,24-/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