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Ligand

NameCHEMBL3314214
Molecular formulaC60H79N17O12
IUPAC name(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-4-oxobutanoyl]-N-[(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]-4-hydroxypyrrolidine-2-carboxamide
Molecular weight1230.4
Hydrogen bond acceptor15
Hydrogen bond donor16
XlogP-0.3
SynonymsBDBM50045497
Inchi KeyABYBGYIGCRAKEK-MPULGSBDSA-N
Inchi IDInChI=1S/C60H79N17O12/c1-33(2)24-45(54(84)69-43(14-9-21-67-59(64)65-3)53(83)70-44(51(63)81)28-37-31-68-42-13-8-7-12-40(37)42)74-60(89)76-75-56(86)47(26-34-10-5-4-6-11-34)72-57(87)49-29-39(79)32-77(49)58(88)48(30-50(62)80)73-55(85)46(27-36-19-22-66-23-20-36)71-52(82)41(61)25-35-15-17-38(78)18-16-35/h4-8,10-13,15-20,22-23,31,33,39,41,43-49,68,78-79H,9,14,21,24-30,32,61H2,1-3H3,(H2,62,80)(H2,63,81)(H,69,84)(H,70,83)(H,71,82)(H,72,87)(H,73,85)(H,75,86)(H3,64,65,67)(H2,74,76,89)/t39?,41-,43+,44+,45+,46-,47+,48+,49+/m1/s1
PubChem CID118707483
ChEMBLCHEMBL3314214
IUPHARN/A
BindingDB50045497
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
441715KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
441716KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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