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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	MLS001116168
Molecular formula	C19H15ClFN3O3S
IUPAC name	5-chloro-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
Molecular weight	419.855
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.5
Synonyms	5-chloro-N-(4-fluorophenyl)-2-[(2-methylbenzyl)sulfonyl]pyrimidine-4-carboxamide cid_16452954 ZINC9206947 MLS-0363689.0001 5-chloranyl-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide SMR000625791 5-chloro-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]-4-pyrimidinecarboxamide HMS2956K13 AKOS001523551 5-chloro-N-(4-fluorophenyl)-2-(2-methylbenzyl)sulfonyl-pyrimidine-4-carboxamide CHEMBL1477528 STK517433 5-chloro-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide MCULE-2267422856 BDBM54506 MolPort-000-542-293 [ Show all ]
Inchi Key	LIEQNFQFBUWUFS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H15ClFN3O3S/c1-12-4-2-3-5-13(12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-8-6-14(21)7-9-15/h2-10H,11H2,1H3,(H,23,25)
PubChem CID	16452954
ChEMBL	CHEMBL1477528
IUPHAR	N/A
BindingDB	54506
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	19700.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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