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Ligand

NameCHEMBL2112785
Molecular formulaC57H72N14O8
IUPAC name(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1081.29
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP3.6
SynonymsBDBM50407277
Inchi KeyMENDYSYDOLPPDA-BLQCPSJBSA-N
Inchi IDInChI=1S/C57H72N14O8/c1-33(2)49(56(78)66-35(4)52(74)69-48(26-41-29-60-32-64-41)57(79)71-22-14-19-42(71)30-62-45(50(58)72)23-37-15-8-6-9-16-37)70-53(75)36(5)65-54(76)46(24-39-27-61-44-21-13-12-20-43(39)44)68-55(77)47(25-40-28-59-31-63-40)67-51(73)34(3)38-17-10-7-11-18-38/h6-13,15-18,20-21,27-29,31-36,42,45-49,61-62H,14,19,22-26,30H2,1-5H3,(H2,58,72)(H,59,63)(H,60,64)(H,65,76)(H,66,78)(H,67,73)(H,68,77)(H,69,74)(H,70,75)/t34-,35-,36+,42-,45+,46+,47+,48+,49+/m1/s1
PubChem CID10034116
ChEMBLCHEMBL2112785
IUPHARN/A
BindingDB50407277
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
203545Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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