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Ligand

NameCHEMBL3314220
Molecular formulaC60H78N16O11
IUPAC name(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
Molecular weight1199.39
Hydrogen bond acceptor13
Hydrogen bond donor17
XlogP2.0
SynonymsBDBM50045503
Inchi KeyGHXYOINLRPYYTQ-SXSYIZOFSA-N
Inchi IDInChI=1S/C60H78N16O11/c1-33(2)25-47(56(84)69-45(19-12-24-65-59(63)64-4)54(82)70-46(51(62)79)28-37-30-66-43-17-10-8-15-40(37)43)74-60(87)76-75-58(86)48(27-35-13-6-5-7-14-35)72-57(85)50(32-77)73-52(80)34(3)68-55(83)49(29-38-31-67-44-18-11-9-16-41(38)44)71-53(81)42(61)26-36-20-22-39(78)23-21-36/h5-11,13-18,20-23,30-31,33-34,42,45-50,66-67,77-78H,12,19,24-29,32,61H2,1-4H3,(H2,62,79)(H,68,83)(H,69,84)(H,70,82)(H,71,81)(H,72,85)(H,73,80)(H,75,86)(H3,63,64,65)(H2,74,76,87)/t34-,42+,45-,46-,47-,48-,49+,50-/m0/s1
PubChem CID118707489
ChEMBLCHEMBL3314220
IUPHARN/A
BindingDB50045503
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
445522KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
445523KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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