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Ligand

NameCHEMBL3759626
Molecular formulaC68H103N19O12S2
IUPAC name(2S)-N-[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-2-[[(2S)-2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
Molecular weight1442.81
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-1.0
SynonymsN/A
Inchi KeyAZRXIOXWFWDJLM-VFTSCDHBSA-N
Inchi IDInChI=1S/C68H103N19O12S2/c1-41(2)33-49(84-63(96)50(34-42-19-7-3-8-20-42)80-56(89)27-11-5-15-29-76-59(92)46(69)39-100)62(95)85-51(35-43-21-9-4-10-22-43)64(97)83-48(26-18-32-79-68(74)75)66(99)87-38-45-24-14-13-23-44(45)36-54(87)65(98)82-47(25-17-31-78-67(72)73)61(94)86-52(37-55(70)88)60(93)77-30-16-6-12-28-57(90)81-53(40-101)58(71)91/h3-4,7-10,13-14,19-24,41,46-54,100-101H,5-6,11-12,15-18,25-40,69H2,1-2H3,(H2,70,88)(H2,71,91)(H,76,92)(H,77,93)(H,80,89)(H,81,90)(H,82,98)(H,83,97)(H,84,96)(H,85,95)(H,86,94)(H4,72,73,78)(H4,74,75,79)/t46-,47-,48-,49-,50-,51-,52-,53-,54+/m0/s1
PubChem CID127026692
ChEMBLCHEMBL3759626
IUPHARN/A
BindingDBN/A
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
522017Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
522018Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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