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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

NameCHEMBL2203618
Molecular formulaC27H32N4O
IUPAC nameN-[(1S)-3-[(1R,5S)-6-(2-methylbenzimidazol-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-phenylpropyl]cyclobutanecarboxamide
Molecular weight428.58
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP4.1
SynonymsBDBM50400792
Cyclobutanecarboxamide, N-[(1S)-3-[(1R,5S)-6-(2-methyl-1H-benzimidazol-1-yl)-3-azabicyclo[3.1.0]hex-3-yl]-1-phenylpropyl]-
N-[(1S)-3-[(1S,5R)-6-(2-methylbenzimidazol-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-phenyl-propyl]cyclobutanecarboxamide
Inchi KeyABQNQYIWXKWYGD-CAQDGQBVSA-N
Inchi IDInChI=1S/C27H32N4O/c1-18-28-24-12-5-6-13-25(24)31(18)26-21-16-30(17-22(21)26)15-14-23(19-8-3-2-4-9-19)29-27(32)20-10-7-11-20/h2-6,8-9,12-13,20-23,26H,7,10-11,14-17H2,1H3,(H,29,32)/t21-,22+,23-,26?/m0/s1
PubChem CID11690481
ChEMBLCHEMBL2203618
IUPHARN/A
BindingDB50400792
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
1080C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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