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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM86931'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
PDB

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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
2.03n/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))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4.5n/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