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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apelin receptor' and Ligand = 'BDBM50257252'   
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)		BDBM50257252
PNG
(CHEMBL4076953)
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)N(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](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O |r|
Show InChI InChI=1S/C95H156BrN35O20/c1-6-7-24-63(83(143)127-95(4,5)89(150)125-69(88(148)149)47-56-32-34-57(96)35-33-56)120-85(145)71-30-19-44-129(71)74(134)50-114-76(136)60(25-12-14-39-98)116-81(141)68(48-58-49-109-53-115-58)124-82(142)70(52-132)126-94(151)131(51-54(2)3)128-84(144)64(28-17-42-112-92(105)106)121-86(146)72-31-20-45-130(72)87(147)66(29-18-43-113-93(107)108)122-79(139)65(36-37-73(100)133)119-78(138)61(26-15-40-110-90(101)102)117-77(137)62(27-16-41-111-91(103)104)118-80(140)67(46-55-21-9-8-10-22-55)123-75(135)59(99)23-11-13-38-97/h8-10,21-22,32-35,49,53-54,59-72,132H,6-7,11-20,23-31,36-48,50-52,97-99H2,1-5H3,(H2,100,133)(H,109,115)(H,114,136)(H,116,141)(H,117,137)(H,118,140)(H,119,138)(H,120,145)(H,121,146)(H,122,139)(H,123,135)(H,124,142)(H,125,150)(H,126,151)(H,127,143)(H,128,144)(H,148,149)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
PDB

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.150n/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