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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'G-protein Coupled Receptor 54' and Ligand = 'BDBM50045515'   
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))
BDBM50045515
PNG
(CHEMBL3314207)
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](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C58H77N17O12/c1-32(2)24-43(52(82)67-41(14-9-21-65-57(62)63-3)51(81)68-42(49(61)79)28-36-30-66-40-13-8-7-12-38(36)40)73-58(87)75-74-56(86)45(26-33-10-5-4-6-11-33)70-55(85)47(31-76)72-54(84)46(29-48(60)78)71-53(83)44(27-35-19-22-64-23-20-35)69-50(80)39(59)25-34-15-17-37(77)18-16-34/h4-8,10-13,15-20,22-23,30,32,39,41-47,66,76-77H,9,14,21,24-29,31,59H2,1-3H3,(H2,60,78)(H2,61,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,62,63,65)(H2,73,75,87)/t39-,41+,42+,43+,44-,45+,46+,47+/s2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0740n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of radioligand from human KISS1R transfected in CHO cells


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50045515
PNG
(CHEMBL3314207)
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](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C58H77N17O12/c1-32(2)24-43(52(82)67-41(14-9-21-65-57(62)63-3)51(81)68-42(49(61)79)28-36-30-66-40-13-8-7-12-38(36)40)73-58(87)75-74-56(86)45(26-33-10-5-4-6-11-33)70-55(85)47(31-76)72-54(84)46(29-48(60)78)71-53(83)44(27-35-19-22-64-23-20-35)69-50(80)39(59)25-34-15-17-37(77)18-16-34/h4-8,10-13,15-20,22-23,30,32,39,41-47,66,76-77H,9,14,21,24-29,31,59H2,1-3H3,(H2,60,78)(H2,61,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,62,63,65)(H2,73,75,87)/t39-,41+,42+,43+,44-,45+,46+,47+/s2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 0.870n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair