BindingDB logo
myBDB logout

BDBM50171164 2-[((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carbonyl)-amino]-3-hydroxy-propionic acid benzyl ester::CHEMBL438803

SMILES: CC(=O)O[C@H]1C[C@@H](C(=O)NC(CO)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1

InChI Key: InChIKey=SJOYYCQMZYRYCS-IYSZHDMTSA-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 = 50171164   
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))		BDBM50171164
PNG
(2-[((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-...)
Show SMILES CC(=O)O[C@H]1C[C@@H](C(=O)NC(CO)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C32H37NO10/c1-18(35)42-24-13-22(28(37)33-23(15-34)30(39)41-16-19-7-5-4-6-8-19)31(2)11-9-21-29(38)43-25(20-10-12-40-17-20)14-32(21,3)27(31)26(24)36/h4-8,10,12,17,21-25,27,34H,9,11,13-16H2,1-3H3,(H,33,37)/t21-,22-,23?,24-,25-,27-,31-,32-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity for 1 uM [3H]-diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)

Bioorg Med Chem Lett 15: 4169-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.092
BindingDB Entry DOI: 10.7270/Q2BP02BX
More data for this
Ligand-Target Pair