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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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Ligand

NameCHEMBL175543
Molecular formulaC20H20Cl2N6O3
IUPAC name(1S,2R,3S,4R,5S)-4-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight463.319
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP2.0
SynonymsMRS-3558
(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
1N-methyl-4-[2-chloro-6-(3-chlorobenzylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
GTPL5601
BDBM50163020
[ Show all ]
Inchi KeyGAYWHRPOIWFKIF-DDDALXFXSA-N
Inchi IDInChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
PubChem CID11248240
ChEMBLCHEMBL175543
IUPHAR5601
BindingDB50163020
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 9
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5382845-hydroxytryptamine receptor 2BP41595HTR2BHomo sapiens (Human)481
92061Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
92063Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
92062Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
92065Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
92066Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
92064Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
92067Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
92068Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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