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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	SMR000045905
Molecular formula	C21H26N4O3
IUPAC name	oxolan-2-ylmethyl 2-amino-1-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
Molecular weight	382.464
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.5
Synonyms	STL225518 848753-12-8 HMS3312K16 BDBM67149 MLS002583814 2-amino-1-isoamyl-pyrrolo[3,2-b]quinoxaline-3-carboxylic acid tetrahydrofurfuryl ester cid_664920 oxolan-2-ylmethyl 2-azanyl-1-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate tetrahydrofuran-2-ylmethyl 2-amino-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate AC1LDCO7 MCULE-7897931970 MolPort-002-623-059 HMS2167F20 AKOS025271706 MLS000041904 2-amino-1-(3-methylbutyl)-3-pyrrolo[3,2-b]quinoxalinecarboxylic acid 2-oxolanylmethyl ester CHEMBL1496517 oxolan-2-ylmethyl 2-amino-1-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate [ Show all ]
Inchi Key	DFJPGXRYMDUTBY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26N4O3/c1-13(2)9-10-25-19(22)17(21(26)28-12-14-6-5-11-27-14)18-20(25)24-16-8-4-3-7-15(16)23-18/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3
PubChem CID	664920
ChEMBL	CHEMBL1496517
IUPHAR	N/A
BindingDB	67149
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<40000.0 nM	N/A	BindingDB

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