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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	MLS000679816
Molecular formula	C19H21N3O2S
IUPAC name	2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide
Molecular weight	355.456
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	4.5
Synonyms	HMS2764J05 N-{[2-(biphenyl-4-ylcarbonyl)hydrazinyl]carbonothioyl}-2,2-dimethylpropanamide AC1M3EY4 KUC105332N ZINC2884325 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide BB0286495 MolPort-001-593-609 2,2-dimethyl-N-[[[oxo-(4-phenylphenyl)methyl]hydrazo]-sulfanylidenemethyl]propanamide CHEMBL1377849 KS-0000413X SMR000296652 AKOS000498970 MCULE-7389736999 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]thiocarbamoyl]propionamide BDBM65328 N-{[2-(4-biphenylylcarbonyl)hydrazino]carbonothioyl}-2,2-dimethylpropanamide cid_2236648 KSC-8-153 STL064255 ARONIS009518 2,2-dimethyl-N-[[(4-phenylphenyl)carbonylamino]carbamothioyl]propanamide [ Show all ]
Inchi Key	BQQVOJSHHJPMKP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H21N3O2S/c1-19(2,3)17(24)20-18(25)22-21-16(23)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,23)(H2,20,22,24,25)
PubChem CID	2236648
ChEMBL	CHEMBL1377849
IUPHAR	N/A
BindingDB	65328
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	8490.0 nM	N/A	BindingDB

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