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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	MLS000830367
Molecular formula	C24H28FN3O2
IUPAC name	methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-methylpropylimino)-1,6-dihydropyrimidine-5-carboxylate
Molecular weight	409.505
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.2
Synonyms	CHEMBL1374155 methyl (4S)-1-benzyl-4-(3-fluorophenyl)-6-methyl-2-(2-methylpropylamino)-4H-pyrimidine-5-carboxylate (4S)-1-benzyl-4-(3-fluorophenyl)-2-(isobutylamino)-6-methyl-4H-pyrimidine-5-carboxylic acid methyl ester NCGC00181471-01 BDBM67386 cid_24871370 methyl (4S)-4-(3-fluorophenyl)-6-methyl-2-(2-methylpropylamino)-1-(phenylmethyl)-4H-pyrimidine-5-carboxylate (4S)-4-(3-fluorophenyl)-6-methyl-2-(2-methylpropylamino)-1-(phenylmethyl)-4H-pyrimidine-5-carboxylic acid methyl ester SMR000672067 HMS2218B19 [ Show all ]
Inchi Key	BXTITEMPRRRNBG-QFIPXVFZSA-N
Inchi ID	InChI=1S/C24H28FN3O2/c1-16(2)14-26-24-27-22(19-11-8-12-20(25)13-19)21(23(29)30-4)17(3)28(24)15-18-9-6-5-7-10-18/h5-13,16,22H,14-15H2,1-4H3,(H,26,27)/t22-/m0/s1
PubChem CID	135871461
ChEMBL	CHEMBL1374155
IUPHAR	N/A
BindingDB	67386
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	18400.0 nM	N/A	BindingDB

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