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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

NameCHEMBL3983937
Molecular formulaC22H27N5OS
IUPAC name4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-phenyl-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
Molecular weight409.552
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.3
SynonymsSCHEMBL17712767
BDBM50192034
Inchi KeyAAPXNHMQKBDDJN-PGRDOPGGSA-N
Inchi IDInChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22+/m0/s1
PubChem CID121304458
ChEMBLCHEMBL3983937
IUPHARN/A
BindingDB50192034
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: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
535918D(1A) dopamine receptorP21728DRD1Homo sapiens (Human)446
535917D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
535916D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400
535919D(4) dopamine receptorP21917DRD4Homo sapiens (Human)467
535920Muscarinic acetylcholine receptor M1P11229CHRM1Homo sapiens (Human)460
535921Muscarinic acetylcholine receptor M3P20309CHRM3Homo sapiens (Human)590

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