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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

NameCHEMBL68827
Molecular formulaC21H27N7O4S
IUPAC nameN-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
Molecular weight473.552
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP-1.9
SynonymsBDBM50012361
N-(2-Aminoethyl)-5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6-oxo-6H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
11-[2-(4-Methyl-piperazin-1-yl)-acetyl]-6-oxo-6,11-dihydro-5H-benzo[e]pyrido[3,2-b][1,4]diazepine-8-sulfonic acid (2-amino-ethyl)-amide
Inchi KeyAIOXTPIXYCASBM-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H27N7O4S/c1-26-9-11-27(12-10-26)14-19(29)28-18-5-4-15(33(31,32)24-8-6-22)13-16(18)21(30)25-17-3-2-7-23-20(17)28/h2-5,7,13,24H,6,8-12,14,22H2,1H3,(H,25,30)
PubChem CID15050934
ChEMBLCHEMBL68827
IUPHARN/A
BindingDB50012361
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
6412Muscarinic acetylcholine receptor M1P08482Chrm1Rattus norvegicus (Rat)460
6411Muscarinic acetylcholine receptor M3P08483Chrm3Rattus norvegicus (Rat)589

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