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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apelin receptor' and Ligand = 'BDBM50544747'   
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
Apelin receptor


(Homo sapiens (Human))		BDBM50544747
PNG
(CHEMBL4641593)
Show SMILES CCN(CC)C1C=CC2=C(c3ccc(cc3OC2=C1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc1csc(=N)n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NCC1CCN(C)CC1 |r,c:6,19,t:8|
Show InChI InChI=1S/C61H80N12O10S3/c1-8-72(9-2)43-20-23-48-53(32-43)83-54-33-44(73(10-3)11-4)21-24-49(54)57(48)50-25-22-47(35-55(50)86(80,81)82)85(78,79)67-61(77)63-28-16-15-19-51(65-56(74)34-46-39-84-60(62)70(46)7)59(76)66-52(58(75)64-36-41-26-29-68(5)30-27-41)31-45-38-71(40-69(45)6)37-42-17-13-12-14-18-42/h12-14,17-18,20-25,32-33,35,38-41,43,51-52,62H,8-11,15-16,19,26-31,34,36-37H2,1-7H3,(H5-,63,64,65,66,67,74,75,76,77,80,81,82)/t43?,51-,52-/m0/s1
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 180n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115237
BindingDB Entry DOI: 10.7270/Q2J67MJX
More data for this
Ligand-Target Pair