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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Opioid receptors; mu/kappa/delta' and Ligand = 'BDBM50430594'   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50430594
PNG
(CHEMBL2338737)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:23.22:4.3|
Show InChI InChI=1S/C27H37NO4/c1-15(2)22(30)18-13-25-8-9-27(18,31-3)24-26(25)10-11-28(14-16-4-5-16)20(25)12-17-6-7-19(29)23(32-24)21(17)26/h6-7,15-16,18,20,22,24,29-30H,4-5,8-14H2,1-3H3/t18-,20-,22-,24-,25-,26+,27-/m1/s1
PDB

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0670n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50430594
PNG
(CHEMBL2338737)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:23.22:4.3|
Show InChI InChI=1S/C27H37NO4/c1-15(2)22(30)18-13-25-8-9-27(18,31-3)24-26(25)10-11-28(14-16-4-5-16)20(25)12-17-6-7-19(29)23(32-24)21(17)26/h6-7,15-16,18,20,22,24,29-30H,4-5,8-14H2,1-3H3/t18-,20-,22-,24-,25-,26+,27-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.630n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair