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I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

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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

NameCHEMBL567587
Molecular formulaC16H16N4O
IUPAC name4-[(3-oxo-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-2-yl)methyl]benzonitrile
Molecular weight280.331
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP0.5
Synonyms4-((3-oxo-3,5,6,7,8,9-hexahydro-2H-pyridazino[4,3-d]azepin-2-yl)methyl)benzonitrile
BDBM50301301
Inchi KeyAIPWHVDDZUPBMQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H16N4O/c17-10-12-1-3-13(4-2-12)11-20-16(21)9-14-5-7-18-8-6-15(14)19-20/h1-4,9,18H,5-8,11H2
PubChem CID45484681
ChEMBLCHEMBL567587
IUPHARN/A
BindingDB50301301
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
64375-hydroxytryptamine receptor 2BP41595HTR2BHomo sapiens (Human)481
64385-hydroxytryptamine receptor 2CP28335HTR2CHomo sapiens (Human)458

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