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Ligand

NameCHEMBL386478
Molecular formulaC61H74N14O8
IUPAC name(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-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-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1131.35
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP4.6
SynonymsBDBM50040298
PhCH2CH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)D2Nal-NH2
Inchi KeyDXUPPLOLTMOGJN-ASSMSANRSA-N
Inchi IDInChI=1S/C61H74N14O8/c1-36(2)54(60(82)70-37(3)56(78)73-52(29-45-32-64-35-68-45)61(83)75-24-12-17-46(75)33-66-49(55(62)77)26-40-20-22-41-15-8-9-16-42(41)25-40)74-57(79)38(4)69-58(80)50(27-43-30-65-48-19-11-10-18-47(43)48)72-59(81)51(28-44-31-63-34-67-44)71-53(76)23-21-39-13-6-5-7-14-39/h5-11,13-16,18-20,22,25,30-32,34-38,46,49-52,54,65-66H,12,17,21,23-24,26-29,33H2,1-4H3,(H2,62,77)(H,63,67)(H,64,68)(H,69,80)(H,70,82)(H,71,76)(H,72,81)(H,73,78)(H,74,79)/t37-,38+,46-,49+,50+,51+,52+,54+/m1/s1
PubChem CID44358832
ChEMBLCHEMBL386478
IUPHARN/A
BindingDB50040298
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
71667Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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