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Ligand

NameCHEMBL3087793
Molecular formulaC62H82N18O14
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-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]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1303.45
Hydrogen bond acceptor16
Hydrogen bond donor19
XlogP-1.9
SynonymsBDBM50442968
Inchi KeyKOGZVVKVEHFRMQ-CVINIGLTSA-N
Inchi IDInChI=1S/C62H82N18O14/c1-33(2)24-44(55(88)71-42(18-11-23-69-61(67)68)54(87)72-43(52(66)85)26-34-12-5-3-6-13-34)78-62(94)80-79-60(93)45(27-35-14-7-4-8-15-35)74-59(92)49(32-81)77-58(91)48(30-51(65)84)76-56(89)46(28-37-31-70-41-17-10-9-16-39(37)41)75-57(90)47(29-50(64)83)73-53(86)40(63)25-36-19-21-38(82)22-20-36/h3-10,12-17,19-22,31,33,40,42-49,70,81-82H,11,18,23-30,32,63H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,71,88)(H,72,87)(H,73,86)(H,74,92)(H,75,90)(H,76,89)(H,77,91)(H,79,93)(H4,67,68,69)(H2,78,80,94)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID72711369
ChEMBLCHEMBL3087793
IUPHARN/A
BindingDB50442968
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
174045KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
174046KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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