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Ligand

NameCHEMBL3422410
Molecular formulaC67H85N21O14
IUPAC name(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-[1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]triazol-4-yl]-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Molecular weight1408.55
Hydrogen bond acceptor19
Hydrogen bond donor18
XlogP-1.5
SynonymsBDBM50082077
SCHEMBL15930221
Inchi KeyDMJZJHRTXXOAMU-JXPKPWKJSA-N
Inchi IDInChI=1S/C67H85N21O14/c1-36(2)24-56(66(102)76-47(14-9-23-73-67(71)72)60(96)78-49(59(70)95)26-39-15-19-43(91)20-16-39)88-33-42(83-86-88)32-87-34-54(84-85-87)48(25-38-10-5-4-6-11-38)77-65(101)55(35-89)82-64(100)53(30-58(69)94)81-62(98)51(28-41-31-74-46-13-8-7-12-45(41)46)79-63(99)52(29-57(68)93)80-61(97)50(75-37(3)90)27-40-17-21-44(92)22-18-40/h4-8,10-13,15-22,31,33-34,36,47-53,55-56,74,89,91-92H,9,14,23-30,32,35H2,1-3H3,(H2,68,93)(H2,69,94)(H2,70,95)(H,75,90)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H4,71,72,73)/t47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
PubChem CID90324512
ChEMBLCHEMBL3422410
IUPHARN/A
BindingDB50082077
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
444203KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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