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Ligand

NameCHEMBL3086280
Molecular formulaC54H79N15O12
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-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]butanediamide
Molecular weight1130.32
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP-0.1
SynonymsBDBM50442976
Inchi KeyPPIVUPDVKPSGRC-IUYBNYILSA-N
Inchi IDInChI=1S/C54H79N15O12/c1-6-31(4)44(67-46(74)36(55)25-34-19-21-35(71)22-20-34)52(80)64-41(28-43(56)72)49(77)65-42(29-70)50(78)63-40(27-33-16-11-8-12-17-33)51(79)68-69-54(81)66-39(24-30(2)3)48(76)61-37(18-13-23-60-53(58)59-5)47(75)62-38(45(57)73)26-32-14-9-7-10-15-32/h7-12,14-17,19-22,30-31,36-42,44,70-71H,6,13,18,23-29,55H2,1-5H3,(H2,56,72)(H2,57,73)(H,61,76)(H,62,75)(H,63,78)(H,64,80)(H,65,77)(H,67,74)(H,68,79)(H3,58,59,60)(H2,66,69,81)/t31-,36+,37-,38-,39-,40-,41-,42-,44-/m0/s1
PubChem CID72713068
ChEMBLCHEMBL3086280
IUPHARN/A
BindingDB50442976
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
265524KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
265525KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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