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Ligand

NameCHEMBL3931718
Molecular formulaC57H78N16O13
IUPAC name(2S)-2-[[1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]azetidine-3-carbonyl]amino]-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]butanediamide
Molecular weight1195.35
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP-1.1
SynonymsBDBM50196436
SCHEMBL12626554
Inchi KeyCIYSNNXEWKMTTL-IPCPZGMNSA-N
Inchi IDInChI=1S/C57H78N16O13/c1-30(2)22-42(51(81)65-40(16-11-21-62-56(60)61-5)50(80)66-41(48(59)78)25-35-27-63-39-15-10-9-14-38(35)39)69-57(86)72-71-53(83)43(23-33-12-7-6-8-13-33)68-54(84)47(31(3)74)70-52(82)44(26-46(58)77)67-49(79)36-28-73(29-36)55(85)45(64-32(4)75)24-34-17-19-37(76)20-18-34/h6-10,12-15,17-20,27,30-31,36,40-45,47,63,74,76H,11,16,21-26,28-29H2,1-5H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,81)(H,66,80)(H,67,79)(H,68,84)(H,70,82)(H,71,83)(H3,60,61,62)(H2,69,72,86)/t31-,40+,41+,42+,43+,44+,45-,47+/m1/s1
PubChem CID24996155
ChEMBLCHEMBL3931718
IUPHARN/A
BindingDB50196436
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
537090KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
537091KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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