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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apelin receptor' and Ligand = 'BDBM50257220'   
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


(Rattus norvegicus)		BDBM50257220
PNG
(CHEMBL4075830)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O |r|
Show InChI InChI=1S/C69H109BrN22O16/c1-6-7-14-44(61(102)90-69(4,5)66(108)89-49(65(106)107)32-39-20-22-40(70)23-21-39)84-62(103)51-18-12-29-91(51)54(95)35-79-55(96)42(15-8-9-26-71)82-59(100)48(33-41-34-76-37-80-41)87-60(101)50(36-93)88-58(99)47(31-38(2)3)86-56(97)43(16-10-27-77-67(72)73)83-63(104)52-19-13-30-92(52)64(105)46(17-11-28-78-68(74)75)85-57(98)45-24-25-53(94)81-45/h20-23,34,37-38,42-52,93H,6-19,24-33,35-36,71H2,1-5H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,104)(H,84,103)(H,85,98)(H,86,97)(H,87,101)(H,88,99)(H,89,108)(H,90,102)(H,106,107)(H4,72,73,77)(H4,74,75,78)/t42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,52-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
 0.120n/an/an/an/an/an/an/an/a



Department of Chemistry, University of Alberta , 11227 Saskatchewan Drive NW, Edmonton, Alberta T6G 2G2, Canada.

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...

J Med Chem 60: 6408-6427 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00723
BindingDB Entry DOI: 10.7270/Q2WS8WPC
More data for this
Ligand-Target Pair