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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	MLS000923770
Molecular formula	C20H18N2O7
IUPAC name	[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetylanilino)-4-oxobutanoate
Molecular weight	398.371
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	1.8
Synonyms	2-(3-nitrophenyl)-2-oxoethyl 3-[N-(4-acetylphenyl)carbamoyl]propanoate AKOS001678566 MolPort-001-023-383 [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetylanilino)-4-oxobutanoate 4-(4-acetylanilino)-4-keto-butyric acid [2-keto-2-(3-nitrophenyl)ethyl] ester CHEMBL1419495 SR-01000494100-1 AC1LWEPT MCULE-7447393282 ZINC2062992 2-(3-nitrophenyl)-2-oxoethyl 4-[(4-acetylphenyl)amino]-4-oxobutanoate BDBM67360 SMR000620118 4-(4-acetylanilino)-4-oxobutanoic acid [2-(3-nitrophenyl)-2-oxoethyl] ester cid_1726742 ST51057501 AK-918/11667359 [2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 4-[(4-ethanoylphenyl)amino]-4-oxidanylidene-butanoate 2-{3-nitrophenyl}-2-oxoethyl 4-(4-acetylanilino)-4-oxobutanoate SR-01000494100 HMS2905N17 STK247462 [ Show all ]
Inchi Key	ANHINKLKQXLBEG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H18N2O7/c1-13(23)14-5-7-16(8-6-14)21-19(25)9-10-20(26)29-12-18(24)15-3-2-4-17(11-15)22(27)28/h2-8,11H,9-10,12H2,1H3,(H,21,25)
PubChem CID	1726742
ChEMBL	CHEMBL1419495
IUPHAR	N/A
BindingDB	67360
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	11300.0 nM	N/A	BindingDB

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