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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	MLS000569070
Molecular formula	C18H11NO7
IUPAC name	[2-(3-nitrophenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate
Molecular weight	353.286
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	3.2
Synonyms	2-(3-nitrophenyl)-2-oxoethyl 2-oxochromene-3-carboxylate BDBM67218 Oprea1_070792 ST45155836 2-Oxo-2H-chromene-3-carboxylic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester cid_1099676 [2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 2-oxidanylidenechromene-3-carboxylate AKOS001592049 2-ketochromene-3-carboxylic acid [2-keto-2-(3-nitrophenyl)ethyl] ester Oprea1_586411 STK388144 HMS2553K09 [2-(3-nitrophenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate 2-(3-nitrophenyl)-2-oxoethyl 2-oxo-2H-chromene-3-carboxylate BAS 00381914 MolPort-000-556-791 2-oxo-1-benzopyran-3-carboxylic acid [2-(3-nitrophenyl)-2-oxoethyl] ester CHEMBL1535168 SMR000174700 ZINC823763 AC1LM7ZD MCULE-3245322972 [ Show all ]
Inchi Key	DHNJJMVWVXFVMJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H11NO7/c20-15(11-5-3-6-13(8-11)19(23)24)10-25-17(21)14-9-12-4-1-2-7-16(12)26-18(14)22/h1-9H,10H2
PubChem CID	1099676
ChEMBL	CHEMBL1535168
IUPHAR	N/A
BindingDB	67218
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	9420.0 nM	N/A	BindingDB

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