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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	MLS000590711
Molecular formula	C22H20N4O4S
IUPAC name	(E)-3-(4-methoxyphenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide
Molecular weight	436.486
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.0
Synonyms	BDBM67235 ZINC2247318 (E)-3-(4-methoxyphenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]carbamothioyl]prop-2-enamide cid_1875884 (E)-3-(4-methoxyphenyl)-N-[[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-propenamide AC1LYILC SMR000219092 (2E)-3-(4-methoxyphenyl)-N-({2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]hydrazinyl}carbonothioyl)prop-2-enamide (E)-3-(4-methoxyphenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide 1164484-13-2 AKOS005478273 STK550455 (E)-3-(4-Methoxy-phenyl)-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-acrylamide CHEMBL1342221 (E)-3-(4-methoxyphenyl)-N-[[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]thiocarbamoyl]acrylamide MolPort-002-591-486 [ Show all ]
Inchi Key	DCVHMNYYLOZYBF-JLHYYAGUSA-N
Inchi ID	InChI=1S/C22H20N4O4S/c1-14-19(20(26-30-14)16-6-4-3-5-7-16)21(28)24-25-22(31)23-18(27)13-10-15-8-11-17(29-2)12-9-15/h3-13H,1-2H3,(H,24,28)(H2,23,25,27,31)/b13-10+
PubChem CID	1875884
ChEMBL	CHEMBL1342221
IUPHAR	N/A
BindingDB	67235
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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