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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	MLS001002995
Molecular formula	C21H21N3O4S2
IUPAC name	N-(4-morpholin-4-ylsulfonylphenyl)-2-quinolin-8-ylsulfanylacetamide
Molecular weight	443.536
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.4
Synonyms	AC1N6K2X MLS-0303942.0001 N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(quinolin-8-ylsulfanyl)acetamide STL362895 N-(4-morpholin-4-ylsulfonylphenyl)-2-quinolin-8-ylsulfanyl-ethanamide Oprea1_082159 503036-56-4 HMS2758G18 N-[4-(4-morpholinylsulfonyl)phenyl]-2-(8-quinolinylthio)acetamide SR-01000088385-1 AKOS001044574 N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(quinolin-8-ylthio)acetamide Z56896726 CHEMBL1382320 N-(4-morpholin-4-ylsulfonylphenyl)-2-quinolin-8-ylsulfanylacetamide SMR000372646 MCULE-9726245195 N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(8-quinolylthio)acetamide ST50134633 BDBM80031 MolPort-000-489-413 N-[4-(morpholine-4-sulfonyl)phenyl]-2-(quinolin-8-ylsulfanyl)acetamide ZINC9403200 cid_4261263 N-(4-morpholinosulfonylphenyl)-2-(8-quinolylthio)acetamide SR-01000088385 [ Show all ]
Inchi Key	QPVPCRMOVBLWQG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H21N3O4S2/c25-20(15-29-19-5-1-3-16-4-2-10-22-21(16)19)23-17-6-8-18(9-7-17)30(26,27)24-11-13-28-14-12-24/h1-10H,11-15H2,(H,23,25)
PubChem CID	4261263
ChEMBL	CHEMBL1382320
IUPHAR	N/A
BindingDB	80031
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	11000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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