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Ligand

NameBDBM50392498
Molecular formulaC63H82N18O15
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]-3-[[2-(diaminomethylideneamino)acetyl]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 weight1331.46
Hydrogen bond acceptor17
Hydrogen bond donor19
XlogP-3.1
SynonymsN/A
Inchi KeyGMFLCVYDZKHPST-CVINIGLTSA-N
Inchi IDInChI=1S/C63H82N18O15/c1-33(2)21-43(57(91)80-48(29-71-52(86)30-73-63(68)69)61(95)75-42(54(67)88)23-34-11-5-3-6-12-34)74-53(87)31-72-56(90)44(24-35-13-7-4-8-14-35)77-62(96)49(32-82)81-60(94)47(27-51(66)85)79-58(92)45(25-37-28-70-41-16-10-9-15-39(37)41)78-59(93)46(26-50(65)84)76-55(89)40(64)22-36-17-19-38(83)20-18-36/h3-20,28,33,40,42-49,70,82-83H,21-27,29-32,64H2,1-2H3,(H2,65,84)(H2,66,85)(H2,67,88)(H,71,86)(H,72,90)(H,74,87)(H,75,95)(H,76,89)(H,77,96)(H,78,93)(H,79,92)(H,80,91)(H,81,94)(H4,68,69,73)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID91929532
ChEMBLCHEMBL2152151
IUPHARN/A
BindingDB50392498
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
99859KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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