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Ligand

NameCHEMBL3314227
Molecular formulaC69H85N17O13
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-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
Molecular weight1360.55
Hydrogen bond acceptor14
Hydrogen bond donor19
XlogP3.1
SynonymsBDBM50045510
Inchi KeyBPKOEMOLZXHFHL-IMLQWGJDSA-N
Inchi IDInChI=1S/C69H85N17O13/c1-38(2)30-52(62(93)77-50(24-15-29-74-68(72)73-4)61(92)78-51(59(71)90)33-43-36-75-48-22-13-11-20-46(43)48)83-69(99)86-85-66(97)54(31-40-16-7-5-8-17-40)82-67(98)58(39(3)87)84-65(96)56(35-57(70)89)81-64(95)55(34-44-37-76-49-23-14-12-21-47(44)49)80-63(94)53(32-41-25-27-45(88)28-26-41)79-60(91)42-18-9-6-10-19-42/h5-14,16-23,25-28,36-39,50-56,58,75-76,87-88H,15,24,29-35H2,1-4H3,(H2,70,89)(H2,71,90)(H,77,93)(H,78,92)(H,79,91)(H,80,94)(H,81,95)(H,82,98)(H,84,96)(H,85,97)(H3,72,73,74)(H2,83,86,99)/t39-,50+,51+,52+,53-,54+,55-,56+,58+/m1/s1
PubChem CID118707495
ChEMBLCHEMBL3314227
IUPHARN/A
BindingDB50045510
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
442825KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
442826KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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