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BDBM50257221 CHEMBL4059998

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)N(C)C(=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

InChI Key: InChIKey=HLQNQERXFGPNSD-ZOOWYRFPSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50257221   
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
Apelin receptor


(Rattus norvegicus)		BDBM50257221
PNG
(CHEMBL4059998)
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)N(C)C(=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/C70H111BrN22O16/c1-7-8-15-44(60(101)90-70(4,5)67(109)89-49(66(107)108)33-40-21-23-41(71)24-22-40)84-61(102)51-19-13-30-92(51)55(96)36-80-56(97)43(16-9-10-27-72)83-58(99)48(34-42-35-77-38-81-42)87-59(100)50(37-94)88-63(104)53(32-39(2)3)91(6)64(105)46(17-11-28-78-68(73)74)86-62(103)52-20-14-31-93(52)65(106)47(18-12-29-79-69(75)76)85-57(98)45-25-26-54(95)82-45/h21-24,35,38-39,43-53,94H,7-20,25-34,36-37,72H2,1-6H3,(H,77,81)(H,80,97)(H,82,95)(H,83,99)(H,84,102)(H,85,98)(H,86,103)(H,87,100)(H,88,104)(H,89,109)(H,90,101)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
 0.100n/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