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Ligand

NameCHEMBL3911692
Molecular formulaC58H80N16O13
IUPAC name(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-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 weight1209.38
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP-0.3
SynonymsBDBM50196435
Inchi KeyMZULBONMLYCUPI-NASKPVMISA-N
Inchi IDInChI=1S/C58H80N16O13/c1-31(2)25-42(51(81)66-40(17-11-23-63-57(61)62-5)50(80)67-41(49(60)79)28-36-30-64-39-16-10-9-15-38(36)39)70-58(87)73-72-53(83)43(26-34-13-7-6-8-14-34)69-55(85)48(32(3)75)71-52(82)44(29-47(59)78)68-54(84)46-18-12-24-74(46)56(86)45(65-33(4)76)27-35-19-21-37(77)22-20-35/h6-10,13-16,19-22,30-32,40-46,48,64,75,77H,11-12,17-18,23-29H2,1-5H3,(H2,59,78)(H2,60,79)(H,65,76)(H,66,81)(H,67,80)(H,68,84)(H,69,85)(H,71,82)(H,72,83)(H3,61,62,63)(H2,70,73,87)/t32-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1
PubChem CID134132372
ChEMBLCHEMBL3911692
IUPHARN/A
BindingDB50196435
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
550598KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
550599KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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