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Ligand

NameCHEMBL2152067
Molecular formulaC62H80N16O15
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-[(2-aminoacetyl)amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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 weight1289.42
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-2.6
SynonymsBDBM50392497
Inchi KeyHIZLGFYOZISACO-CVINIGLTSA-N
Inchi IDInChI=1S/C62H80N16O15/c1-33(2)21-43(57(88)77-48(30-69-52(83)28-63)61(92)72-42(54(67)85)23-34-11-5-3-6-12-34)71-53(84)31-70-56(87)44(24-35-13-7-4-8-14-35)74-62(93)49(32-79)78-60(91)47(27-51(66)82)76-58(89)45(25-37-29-68-41-16-10-9-15-39(37)41)75-59(90)46(26-50(65)81)73-55(86)40(64)22-36-17-19-38(80)20-18-36/h3-20,29,33,40,42-49,68,79-80H,21-28,30-32,63-64H2,1-2H3,(H2,65,81)(H2,66,82)(H2,67,85)(H,69,83)(H,70,87)(H,71,84)(H,72,92)(H,73,86)(H,74,93)(H,75,90)(H,76,89)(H,77,88)(H,78,91)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID71461963
ChEMBLCHEMBL2152067
IUPHARN/A
BindingDB50392497
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
116180KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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