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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	MLS000684823
Molecular formula	C18H14BrClN2O4
IUPAC name	methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
Molecular weight	437.674
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.8
Synonyms	CBMicro_044029 methyl 1-(3-bromophenyl)carbonyl-5-(4-chlorophenyl)-5-oxidanyl-4H-pyrazole-3-carboxylate SR-01000226722-1 1-[(3-bromophenyl)-oxomethyl]-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylic acid methyl ester cid_2884240 MolPort-002-182-781 BDBM70948 methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate SMR000268117 MLS-0289945.0001 HMS2595I15 Opera_ID_247 BIM-0044053.P001 methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate SR-01000226722 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-2-pyrazoline-3-carboxylic acid methyl ester CHEMBL1406895 AC1MEU9O HMS3381P10 REGID_for_CID_2884240 [ Show all ]
Inchi Key	SQBIDZGSWLVWJR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3
PubChem CID	2884240
ChEMBL	CHEMBL1406895
IUPHAR	N/A
BindingDB	70948
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	12100.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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