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Ligand

NameCHEMBL412579
Molecular formulaC58H69N15O8
IUPAC nameN-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
Molecular weight1104.29
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP3.6
Synonyms3-isoquinolyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
BDBM50040316
Inchi KeyDYSLHGMSDRIZSK-VVEOOMTGSA-N
Inchi IDInChI=1S/C58H69N15O8/c1-33(2)50(57(80)68-34(3)52(75)71-49(25-41-29-61-32-66-41)58(81)73-20-12-17-42(73)30-64-45(51(59)74)21-36-13-6-5-7-14-36)72-53(76)35(4)67-55(78)47(23-39-27-62-44-19-11-10-18-43(39)44)69-56(79)48(24-40-28-60-31-65-40)70-54(77)46-22-37-15-8-9-16-38(37)26-63-46/h5-11,13-16,18-19,22,26-29,31-35,42,45,47-50,62,64H,12,17,20-21,23-25,30H2,1-4H3,(H2,59,74)(H,60,65)(H,61,66)(H,67,78)(H,68,80)(H,69,79)(H,70,77)(H,71,75)(H,72,76)/t34-,35+,42-,45+,47+,48+,49+,50+/m1/s1
PubChem CID10260634
ChEMBLCHEMBL412579
IUPHARN/A
BindingDB50040316
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
72241Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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