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Ligand

NameCHEMBL268579
Molecular formulaC40H51N11O6
IUPAC nameN-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
Molecular weight781.919
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP1.5
SynonymsBDBM50216079
SCHEMBL5133118
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methyl-2-{2-[(2S)-3-phenyl-2-(pyridin-2-ylformamido)propanamido]acetamido}pentanamide
Inchi KeyGAROYUNKUVGNQE-YRCZKMHPSA-N
Inchi IDInChI=1S/C40H51N11O6/c1-24(2)19-32(48-34(52)23-47-36(54)33(20-25-11-4-3-5-12-25)51-37(55)29-15-8-9-17-44-29)39(57)49-30(16-10-18-45-40(42)43)38(56)50-31(35(41)53)21-26-22-46-28-14-7-6-13-27(26)28/h3-9,11-15,17,22,24,30-33,46H,10,16,18-21,23H2,1-2H3,(H2,41,53)(H,47,54)(H,48,52)(H,49,57)(H,50,56)(H,51,55)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1
PubChem CID16735730
ChEMBLCHEMBL268579
IUPHARN/A
BindingDB50216079
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
91857KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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