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BDBM86947 17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha-epoxy-6-beta-[(4'-carbomethoxy)benzamido]morphinan::CAS_24822634::NSC_24822634

SMILES: COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45

InChI Key: InChIKey=HAILKAWGCAASKR-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 86947   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86947
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H32N2O6/c1-36-27(34)18-6-4-17(5-7-18)26(33)30-20-10-11-29(35)22-14-19-8-9-21(32)24-23(19)28(29,25(20)37-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,32,35H,2-3,10-15H2,1H3,(H,30,33)
PDB

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PC sid
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0.210n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
BindingDB Entry DOI: 10.7270/Q2KS6Q4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86947
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H32N2O6/c1-36-27(34)18-6-4-17(5-7-18)26(33)30-20-10-11-29(35)22-14-19-8-9-21(32)24-23(19)28(29,25(20)37-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,32,35H,2-3,10-15H2,1H3,(H,30,33)
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0.730n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
BindingDB Entry DOI: 10.7270/Q2KS6Q4K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86947
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H32N2O6/c1-36-27(34)18-6-4-17(5-7-18)26(33)30-20-10-11-29(35)22-14-19-8-9-21(32)24-23(19)28(29,25(20)37-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,32,35H,2-3,10-15H2,1H3,(H,30,33)
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Article
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27.2n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
BindingDB Entry DOI: 10.7270/Q2KS6Q4K
More data for this
Ligand-Target Pair