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GLASS

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GPCR

Name	Adenosine receptor A2b
Species	Rattus norvegicus (Rat)
Gene	Adora2b
Synonym	A2b A2B receptor A2BR adenosine receptor A2b
Disease	N/A for non-human GPCRs
Length	332
Amino acid sequence	MQLETQDALYVALELVIAALAVAGNVLVCAAVGASSALQTPTNYFLVSLATADVAVGLFAIPFAITISLGFCTDFHSCLFLACFVLVLTQSSIFSLLAVAVDRYLAIRVPLRYKGLVTGTRARGIIAVLWVLAFGIGLTPFLGWNSKDRATSNCTEPGDGITNKSCCPVKCLFENVVPMSYMVYFNFFGCVLPPLLIMMVIYIKIFMVACKQLQHMELMEHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAINCITLFHPALAKDKPKWVMNVAILLSHANSVVNPIVYAYRNRDFRYSFHRIISRYVLCQTDTKGGSGQAGGQSTFSLSL
UniProt	P29276
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2592
IUPHAR	20
DrugBank	N/A

Ligand

Name	PD-168077
Molecular formula	C20H22N4O
IUPAC name	N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
Molecular weight	334.423
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.0
Synonyms	BRD-K47761761-103-01-8 GTPL975 N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide NCGC00024977-03 SCHEMBL4002275 Lopac0_000969 NCGC00015791-03 PD 168077 BCP08352 Biomol-NT_000050 D0G8VU N-[4-(2-Cyano-phenyl)-piperazin-1-ylmethyl]-3-methyl-benzamide NCGC00024977-01 PD168,077 190383-31-4 CCG-205049 L000473 NCGC00015791-01 NOCAS_44007 Tocris-1065 AC1MURTZ BDBM50058225 CHEMBL45244 LS-193029 NCGC00015791-04 PD-168,077 BPBio1_001301 DTXSID7044007 n-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl-benzamide NCGC00024977-02 PD168077 CHEBI:94634 Lopac-P-233 NCGC00015791-02 PD 168,077 maleate salt ZINC25758996 AKOS028108749 Benzamide, N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl- CJ-17431 N-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide NCGC00015791-05 [ Show all ]
Inchi Key	DNULYRGWTFLJQL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
PubChem CID	3645619
ChEMBL	CHEMBL45244
IUPHAR	975
BindingDB	50058225
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	177.0 nM	PMID9191952	BindingDB,ChEMBL

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