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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'G-protein Coupled Receptor 54' and Ligand = 'BDBM50442982'   
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
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442982
PNG
(CHEMBL3086283)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46-,47+,48+/m1/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R expressed in CHO cell membranes


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
More data for this
Ligand-Target Pair