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Ligand

NameCHEMBL3314218
Molecular formulaC57H76N16O11
IUPAC name(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
Molecular weight1161.34
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP0.8
SynonymsBDBM50045501
Inchi KeyGMPDKZHBWSZMLZ-OKAKWAGCSA-N
Inchi IDInChI=1S/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/m0/s1
PubChem CID118707487
ChEMBLCHEMBL3314218
IUPHARN/A
BindingDB50045501
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
445634KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
445635KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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