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Ligand

NameCHEMBL269432
Molecular formulaC51H72N10O12
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
Molecular weight1017.2
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP3.2
SynonymsBombesin analogue
BDBM50288252
Inchi KeyCDIMJEGYWSSELL-AQJXLSMYSA-N
Inchi IDInChI=1S/C51H72N10O12/c1-28(2)20-36(54-47(68)40(24-34-25-52-27-53-34)56-45(66)38(22-32-12-9-8-10-13-32)57-49(70)42-14-11-19-61(42)31(7)63)44(65)55-37(21-29(3)4)48(69)60-43(30(5)6)50(71)58-39(23-33-15-17-35(64)18-16-33)46(67)59-41(26-62)51(72)73/h8-10,12-13,15-18,25,27-30,36-43,62,64H,11,14,19-24,26H2,1-7H3,(H,52,53)(H,54,68)(H,55,65)(H,56,66)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,72,73)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
PubChem CID44322138
ChEMBLCHEMBL269432
IUPHARN/A
BindingDB50288252
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
39324Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
39325Neuromedin-B receptorP28336NMBRHomo sapiens (Human)390

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