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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50121932'   
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))
BDBM50121932
PNG
(Ac-Arg-Phe-Met-Trp-Met-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C70H114N26O12S2/c1-40(57(99)93-52(25-15-33-84-70(79)80)66(108)96-34-16-26-55(96)65(107)88-46(56(72)98)21-10-11-29-71)86-58(100)48(23-13-31-82-68(75)76)89-60(102)49(24-14-32-83-69(77)78)90-61(103)50(27-35-109-3)92-64(106)54(38-43-39-85-45-20-9-8-19-44(43)45)95-62(104)51(28-36-110-4)91-63(105)53(37-42-17-6-5-7-18-42)94-59(101)47(87-41(2)97)22-12-30-81-67(73)74/h5-9,17-20,39-40,46-55,85H,10-16,21-38,71H2,1-4H3,(H2,72,98)(H,86,100)(H,87,97)(H,88,107)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H,93,99)(H,94,101)(H,95,104)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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PC cid
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PubMed
6.60n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells


J Med Chem 45: 5617-9 (2002)


BindingDB Entry DOI: 10.7270/Q2445KTX
More data for this
Ligand-Target Pair