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Ligand

NameUniversal ligand
Molecular formulaC57H76N14O11
IUPAC name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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]pentanediamide
Molecular weight1133.32
Hydrogen bond acceptor13
Hydrogen bond donor14
XlogP2.1
SynonymsCHEMBL413893
BDBM50158702
Inchi KeyBXSSCSKCOFKPOK-ARGVQFGUSA-N
Inchi IDInChI=1S/C57H76N14O11/c1-6-7-16-42(49(60)74)66-55(80)44(25-34-13-9-8-10-14-34)69-56(81)46(27-37-29-61-30-63-37)68-50(75)32(4)65-57(82)48(31(2)3)71-51(76)33(5)64-54(79)45(26-36-28-62-41-17-12-11-15-39(36)41)70-53(78)43(22-23-47(59)73)67-52(77)40(58)24-35-18-20-38(72)21-19-35/h8-15,17-21,28-33,40,42-46,48,62,72H,6-7,16,22-27,58H2,1-5H3,(H2,59,73)(H2,60,74)(H,61,63)(H,64,79)(H,65,82)(H,66,80)(H,67,77)(H,68,75)(H,69,81)(H,70,78)(H,71,76)/t32-,33-,40-,42-,43-,44-,45-,46-,48-/m0/s1
PubChem CID44388192
ChEMBLCHEMBL413893
IUPHARN/A
BindingDB50158702
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
35408Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399
35406Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
35407Neuromedin-B receptorP28336NMBRHomo sapiens (Human)390

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