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Ligand

NameCHEMBL3086285
Molecular formulaC56H76N16O11
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]butanediamide
Molecular weight1149.32
Hydrogen bond acceptor14
Hydrogen bond donor15
XlogP-0.5
SynonymsBDBM50442973
Inchi KeyUJDHYQJDWIZUJA-FHVVEDJDSA-N
Inchi IDInChI=1S/C56H76N16O11/c1-33(2)25-41(50(78)64-39(22-14-24-63-55(60)61-3)49(77)65-40(47(59)75)27-34-15-7-4-8-16-34)70-56(83)72-71-54(82)43(29-36-19-11-6-12-20-36)67-53(81)45(32-73)69-52(80)44(30-46(58)74)68-51(79)42(28-35-17-9-5-10-18-35)66-48(76)38(57)26-37-21-13-23-62-31-37/h4-13,15-21,23,31,33,38-45,73H,14,22,24-30,32,57H2,1-3H3,(H2,58,74)(H2,59,75)(H,64,78)(H,65,77)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,71,82)(H3,60,61,63)(H2,70,72,83)/t38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
PubChem CID72713503
ChEMBLCHEMBL3086285
IUPHARN/A
BindingDB50442973
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
338066KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
338067KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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