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Ligand

NameCHEMBL3758417
Molecular formulaC67H107N19O12S2
IUPAC name(2S)-2-[[(2S)-2-[[(2S,3aS,7aS)-1-[(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]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]butanediamide
Molecular weight1434.83
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-0.7
SynonymsN/A
Inchi KeyWYWILZFAEKZNSS-ZOOWYRFPSA-N
Inchi IDInChI=1S/C67H107N19O12S2/c1-40(2)33-47(83-62(95)48(34-41-19-7-3-8-20-41)79-55(88)27-11-5-15-29-75-58(91)44(68)38-99)61(94)84-49(35-42-21-9-4-10-22-42)63(96)82-46(25-18-32-78-67(73)74)65(98)86-52-26-14-13-23-43(52)36-53(86)64(97)81-45(24-17-31-77-66(71)72)60(93)85-50(37-54(69)87)59(92)76-30-16-6-12-28-56(89)80-51(39-100)57(70)90/h3-4,7-10,19-22,40,43-53,99-100H,5-6,11-18,23-39,68H2,1-2H3,(H2,69,87)(H2,70,90)(H,75,91)(H,76,92)(H,79,88)(H,80,89)(H,81,97)(H,82,96)(H,83,95)(H,84,94)(H,85,93)(H4,71,72,77)(H4,73,74,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
PubChem CID127025772
ChEMBLCHEMBL3758417
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
532377Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
532378Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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