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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	MLS002245453
Molecular formula	C23H26N2O8
IUPAC name	[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
Molecular weight	458.467
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	4.0
Synonyms	(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methyl-butyric acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester CHEMBL1552207 [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] (2S)-2-[(3,5-dimethoxyphenyl)carbonylamino]-3-methyl-butanoate BDBM67395 Z90120278 (2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester cid_16248297 [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate 957017-96-8 MolPort-005-837-267 ZINC13134209 2-(4-methyl-3-nitrophenyl)-2-oxoethyl (2S)-2-[(3,5-dimethoxyphenyl)formamido]-3-methylbutanoate MCULE-5915526300 AKOS034828774 SMR001309105 [ Show all ]
Inchi Key	BDEYGGYVEKTISM-NRFANRHFSA-N
Inchi ID	InChI=1S/C23H26N2O8/c1-13(2)21(24-22(27)16-8-17(31-4)11-18(9-16)32-5)23(28)33-12-20(26)15-7-6-14(3)19(10-15)25(29)30/h6-11,13,21H,12H2,1-5H3,(H,24,27)/t21-/m0/s1
PubChem CID	16248297
ChEMBL	CHEMBL1552207
IUPHAR	N/A
BindingDB	67395
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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