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Ligand

NameCHEMBL408537
Molecular formulaC57H69F3N14O8
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-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1135.26
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP4.0
SynonymsBDBM50040305
3-CF3PhCH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
Inchi KeyDRRZQHLAFHVUNJ-XUSCDXEWSA-N
Inchi IDInChI=1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-40-28-63-31-67-40)56(82)74-19-11-16-41(74)29-65-44(50(61)76)21-35-12-6-5-7-13-35)73-52(78)34(4)68-53(79)45(23-37-26-64-43-18-9-8-17-42(37)43)71-54(80)46(24-39-27-62-30-66-39)70-48(75)22-36-14-10-15-38(20-36)57(58,59)60/h5-10,12-15,17-18,20,26-28,30-34,41,44-47,49,64-65H,11,16,19,21-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,41-,44+,45+,46+,47+,49+/m1/s1
PubChem CID10396443
ChEMBLCHEMBL408537
IUPHARN/A
BindingDB50040305
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
67257Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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