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Ligand

NameCHEMBL385805
Molecular formulaC60H78N14O10
IUPAC nameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-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-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-methylheptanamide
Molecular weight1155.37
Hydrogen bond acceptor12
Hydrogen bond donor13
XlogP3.4
SynonymsBDBM50040321
PhCH2CH2(CO)His-Trp-Ala-Val-DAla-His-Sta-Phe-NH2
Inchi KeyCAUWDHKNTABOGL-XMLFWXBDSA-N
Inchi IDInChI=1S/C60H78N14O10/c1-34(2)23-45(50(75)28-52(77)69-46(54(61)78)24-39-17-11-8-12-18-39)71-59(83)49(27-42-31-63-33-66-42)72-55(79)36(5)68-60(84)53(35(3)4)74-56(80)37(6)67-57(81)47(25-40-29-64-44-20-14-13-19-43(40)44)73-58(82)48(26-41-30-62-32-65-41)70-51(76)22-21-38-15-9-7-10-16-38/h7-20,29-37,45-50,53,64,75H,21-28H2,1-6H3,(H2,61,78)(H,62,65)(H,63,66)(H,67,81)(H,68,84)(H,69,77)(H,70,76)(H,71,83)(H,72,79)(H,73,82)(H,74,80)/t36-,37-,45?,46-,47-,48-,49-,50?,53-/m0/s1
PubChem CID44359129
ChEMBLCHEMBL385805
IUPHARN/A
BindingDB50040321
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
37548Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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