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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	MLS000520994
Molecular formula	C16H13N5O4S2
IUPAC name	3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
Molecular weight	403.431
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	4.1
Synonyms	EU-0030298 UNM-0000306193 3-[[7-(1,3-benzothiazol-2-ylthio)-4-nitro-benzofurazan-5-yl]amino]propan-1-ol AKOS002109272 CHEMBL1327721 SR-01000583855 3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol HMS2460B09 UNM000011093501 3-{[7-(1,3-benzothiazol-2-ylthio)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}propan-1-ol BDBM33096 MolPort-007-930-150 cid_11957180 SR-01000583855-1 3-[[7-(1,3-benzothiazol-2-ylthio)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-1-propanol MCULE-5681028139 ZINC8667024 SMR000131403 [ Show all ]
Inchi Key	BDNBQEJUOYJFPM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H13N5O4S2/c22-7-3-6-17-10-8-12(13-14(20-25-19-13)15(10)21(23)24)27-16-18-9-4-1-2-5-11(9)26-16/h1-2,4-5,8,17,22H,3,6-7H2
PubChem CID	11957180
ChEMBL	CHEMBL1327721
IUPHAR	N/A
BindingDB	33096
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	5120.0 nM	N/A	BindingDB

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