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Ligand

NameCHEMBL2152060
Molecular formulaC64H85N17O14
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(diaminomethylideneamino)-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 weight1316.49
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-1.5
SynonymsBDBM50392490
Inchi KeyAJQWFQOBWMTQBA-IPHVNIDGSA-N
Inchi IDInChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-11-12-24-71-64(69)70)58(90)76-45(55(68)87)27-36-13-5-3-6-14-36)74-54(86)33-73-57(89)47(28-37-15-7-4-8-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(29-39-32-72-43-18-10-9-17-41(39)43)79-61(93)49(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h3-10,13-18,20-23,32,35,42,44-51,72,82-83H,11-12,19,24-31,33-34,65H2,1-2H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,89)(H,74,86)(H,75,91)(H,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H4,69,70,71)/t42-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
PubChem CID71460252
ChEMBLCHEMBL2152060
IUPHARN/A
BindingDB50392490
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
7154KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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