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Ligand

NameCHEMBL2152052
Molecular formulaC63H83N15O14
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1274.45
Hydrogen bond acceptor16
Hydrogen bond donor17
XlogP-1.1
SynonymsBDBM50392482
Inchi KeyGROOMILQRYWLKS-IPHVNIDGSA-N
Inchi IDInChI=1S/C63H83N15O14/c1-35(2)25-46(59(88)72-44(19-11-12-24-64)58(87)73-45(55(68)84)27-36-13-5-3-6-14-36)71-54(83)33-70-57(86)47(28-37-15-7-4-8-16-37)75-63(92)51(34-79)78-62(91)50(31-53(67)82)77-60(89)48(29-39-32-69-43-18-10-9-17-41(39)43)76-61(90)49(30-52(66)81)74-56(85)42(65)26-38-20-22-40(80)23-21-38/h3-10,13-18,20-23,32,35,42,44-51,69,79-80H,11-12,19,24-31,33-34,64-65H2,1-2H3,(H2,66,81)(H2,67,82)(H2,68,84)(H,70,86)(H,71,83)(H,72,88)(H,73,87)(H,74,85)(H,75,92)(H,76,90)(H,77,89)(H,78,91)/t42-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
PubChem CID71458410
ChEMBLCHEMBL2152052
IUPHARN/A
BindingDB50392482
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
103611KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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