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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 = 'BDBM50430599'   
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))
BDBM50430599
PNG
(CHEMBL2338730)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:25.24:4.3|
Show InChI InChI=1S/C29H41NO4/c1-17(2)14-26(3,32)21-15-27-9-10-29(21,33-4)25-28(27)11-12-30(16-18-5-6-18)22(27)13-19-7-8-20(31)24(34-25)23(19)28/h7-8,17-18,21-22,25,31-32H,5-6,9-16H2,1-4H3/t21-,22-,25-,26+,27-,28+,29-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
0.110n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50430599
PNG
(CHEMBL2338730)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:25.24:4.3|
Show InChI InChI=1S/C29H41NO4/c1-17(2)14-26(3,32)21-15-27-9-10-29(21,33-4)25-28(27)11-12-30(16-18-5-6-18)22(27)13-19-7-8-20(31)24(34-25)23(19)28/h7-8,17-18,21-22,25,31-32H,5-6,9-16H2,1-4H3/t21-,22-,25-,26+,27-,28+,29-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/an/a 0.180n/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