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Ligand

NameCHEMBL3315315
Molecular formulaC65H84N18O14
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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 weight1341.5
Hydrogen bond acceptor16
Hydrogen bond donor20
XlogP-1.4
SynonymsBDBM50045514
Inchi KeyLUUHFFDJYXVUIE-ZUIOIVFHSA-N
Inchi IDInChI=1S/C65H84N18O14/c1-34(2)23-47(60(93)77-45(17-10-22-72-65(70)71)59(92)78-46(56(69)89)26-37-30-73-43-15-8-6-13-40(37)43)76-55(88)32-75-58(91)48(25-35-11-4-3-5-12-35)80-64(97)52(33-84)83-63(96)51(29-54(68)87)82-61(94)49(27-38-31-74-44-16-9-7-14-41(38)44)81-62(95)50(28-53(67)86)79-57(90)42(66)24-36-18-20-39(85)21-19-36/h3-9,11-16,18-21,30-31,34,42,45-52,73-74,84-85H,10,17,22-29,32-33,66H2,1-2H3,(H2,67,86)(H2,68,87)(H2,69,89)(H,75,91)(H,76,88)(H,77,93)(H,78,92)(H,79,90)(H,80,97)(H,81,95)(H,82,94)(H,83,96)(H4,70,71,72)/t42-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
PubChem CID118708107
ChEMBLCHEMBL3315315
IUPHARN/A
BindingDB50045514
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
449423KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
449424KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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