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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	MLS001219249
Molecular formula	C20H18N2O7
IUPAC name	[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
Molecular weight	398.371
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	1.8
Synonyms	CHEMBL1331585 Oprea1_285295 HMS2898N07 SR-01000413133 AKOS000740940 UPCMLD0ENAT0505-6930:001 2-(3-nitrophenyl)-2-oxoethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoate BDBM67358 cid_3118023 Oprea1_350925 AC1MJTK3 MCULE-7423758592 SR-01000413133-1 2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-8-en-4-yl)-propionic acid 2-(3-nitr AKOS016877796 MolPort-001-025-197 2-{3-nitrophenyl}-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoate EU-0069521 SMR000608131 AK-918/11909109 MLS-0332249.0001 STK268434 2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-8-en-4-yl)-propionic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester BAS 00757810 [ Show all ]
Inchi Key	BTWSFRYVPCVJKN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H18N2O7/c1-10(21-18(24)16-12-5-6-13(7-12)17(16)19(21)25)20(26)29-9-15(23)11-3-2-4-14(8-11)22(27)28/h2-6,8,10,12-13,16-17H,7,9H2,1H3
PubChem CID	3118023
ChEMBL	CHEMBL1331585
IUPHAR	N/A
BindingDB	67358
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	11500.0 nM	N/A	BindingDB

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