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BDBM50392493 CHEMBL2152063

SMILES: CNC(N)=NCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=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](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=GAXHXEGVHCFRBQ-INXYWQKQSA-N

Data: 1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50392493   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50392493
PNG
(CHEMBL2152063)
Show SMILES CNC(N)=NCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=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](CC(N)=O)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/C63H83N17O14/c1-34(2)24-45(58(90)74-43(22-23-70-63(68)69-3)57(89)75-44(54(67)86)26-35-12-6-4-7-13-35)73-53(85)32-72-56(88)46(27-36-14-8-5-9-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-11-10-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-18-20-39(82)21-19-37/h4-21,31,34,41,43-50,71,81-82H,22-30,32-33,64H2,1-3H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H3,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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PubMed
n/an/an/an/a 0.340n/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay

Bioorg Med Chem Lett 22: 6328-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.087
BindingDB Entry DOI: 10.7270/Q22F7PJT
More data for this
Ligand-Target Pair