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Ligand

NameCHEMBL3314211
Molecular formulaC61H83N17O11
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
Molecular weight1230.44
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP1.7
SynonymsBDBM50045520
Inchi KeyUOIWXMBTAQUPLD-OXVFKXJTSA-N
Inchi IDInChI=1S/C61H83N17O11/c1-34(2)27-45(54(84)70-43(17-12-24-68-59(65)66-6)53(83)71-44(51(64)81)31-38-33-69-42-16-11-10-15-40(38)42)75-60(89)78-77-57(87)47(29-35-13-8-7-9-14-35)74-58(88)50(61(3,4)5)76-56(86)48(32-49(63)80)73-55(85)46(30-37-22-25-67-26-23-37)72-52(82)41(62)28-36-18-20-39(79)21-19-36/h7-11,13-16,18-23,25-26,33-34,41,43-48,50,69,79H,12,17,24,27-32,62H2,1-6H3,(H2,63,80)(H2,64,81)(H,70,84)(H,71,83)(H,72,82)(H,73,85)(H,74,88)(H,76,86)(H,77,87)(H3,65,66,68)(H2,75,78,89)/t41-,43+,44+,45+,46-,47+,48+,50-/m1/s1
PubChem CID118707480
ChEMBLCHEMBL3314211
IUPHARN/A
BindingDB50045520
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
455266KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
455267KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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