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GLASS

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GPCR

Name	Apelin receptor
Species	Homo sapiens (Human)
Gene	APLNR
Synonym	msr/apj GPCR34 G-protein coupled receptor HG11 G-protein coupled receptor APJ AGTRL1 angiotensin II receptor-like 1 angiotensin receptor-like 1 APJR APJ apelin receptor B78 [ Show all ]
Disease	N/A
Length	380
Amino acid sequence	MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD
UniProt	P35414
Protein Data Bank	5vbl
GPCR-HGmod model	P35414
3D structure model	This structure is from PDB ID 5vbl.
BioLiP	BL0380094, BL0380093
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1628481
IUPHAR	36
DrugBank	N/A

Ligand

Name	SMR000131240
Molecular formula	C21H31N3O3S
IUPAC name	6,7-diethoxy-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
Molecular weight	405.557
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.7
Synonyms	6,7-diethoxy-3-[2-(2-ethyl-1-piperidinyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one BDBM76116 MLS000520831 6,7-diethoxy-3-[2-(2-ethylpiperidino)ethyl]-2-thioxo-1H-quinazolin-4-one cid_5056559 AKOS002097486 MCULE-4814163301 6,7-diethoxy-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one MolPort-007-913-079 EU-0094661 AKOS021629152 MLS-0078009.0001 6,7-diethoxy-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one CHEMBL1564718 AC1NMSWO HMS2416A19 [ Show all ]
Inchi Key	DIWHXHHRBNIPKP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H31N3O3S/c1-4-15-9-7-8-10-23(15)11-12-24-20(25)16-13-18(26-5-2)19(27-6-3)14-17(16)22-21(24)28/h13-15H,4-12H2,1-3H3,(H,22,28)
PubChem CID	5056559
ChEMBL	CHEMBL1564718
IUPHAR	N/A
BindingDB	76116
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<100000.0 nM	N/A	BindingDB

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