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Ligand

NameCHEMBL3314225
Molecular formulaC66H87N17O13
IUPAC name(2S)-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
Molecular weight1326.53
Hydrogen bond acceptor14
Hydrogen bond donor18
XlogP2.0
SynonymsBDBM50045508
Inchi KeyCPYWGSQARBYGOQ-NZERKKEWSA-N
Inchi IDInChI=1S/C66H87N17O13/c1-6-15-55(87)74-50(30-39-23-25-42(85)26-24-39)60(91)77-52(32-41-35-73-46-21-13-11-19-44(41)46)61(92)78-53(33-54(67)86)62(93)81-56(37(4)84)64(95)79-51(29-38-16-8-7-9-17-38)63(94)82-83-66(96)80-49(28-36(2)3)59(90)75-47(22-14-27-71-65(69)70-5)58(89)76-48(57(68)88)31-40-34-72-45-20-12-10-18-43(40)45/h7-13,16-21,23-26,34-37,47-53,56,72-73,84-85H,6,14-15,22,27-33H2,1-5H3,(H2,67,86)(H2,68,88)(H,74,87)(H,75,90)(H,76,89)(H,77,91)(H,78,92)(H,79,95)(H,81,93)(H,82,94)(H3,69,70,71)(H2,80,83,96)/t37-,47+,48+,49+,50-,51+,52-,53+,56+/m1/s1
PubChem CID118707493
ChEMBLCHEMBL3314225
IUPHARN/A
BindingDB50045508
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
443575KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
443576KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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