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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 = 'BDBM50442970'   
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))
BDBM50442970
PNG
(CHEMBL3087930)
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](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C56H81N17O15/c1-29(2)22-38(49(82)64-36(16-11-21-63-55(61)62-4)48(81)65-37(46(60)79)24-31-12-7-5-8-13-31)70-56(88)73-72-53(86)39(25-32-14-9-6-10-15-32)67-52(85)42(28-74)69-50(83)40(26-43(58)77)68-54(87)45(30(3)75)71-51(84)41(27-44(59)78)66-47(80)35(57)23-33-17-19-34(76)20-18-33/h5-10,12-15,17-20,29-30,35-42,45,74-76H,11,16,21-28,57H2,1-4H3,(H2,58,77)(H2,59,78)(H2,60,79)(H,64,82)(H,65,81)(H,66,80)(H,67,85)(H,68,87)(H,69,83)(H,71,84)(H,72,86)(H3,61,62,63)(H2,70,73,88)/t30-,35-,36+,37+,38+,39+,40+,41-,42+,45+/m1/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.290n/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