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Ligand

NameCHEMBL3758812
Molecular formulaC93H143N19O12S3
IUPAC name(5S,15S,18S,21S,32S,35S,38S,41S,51S)-51-amino-15-(2-amino-2-oxoethyl)-35,41-dibenzyl-18,32-bis[3-(diaminomethylideneamino)propyl]-57-(hexadecylsulfanylmethyl)-38-(2-methylpropyl)-7,14,17,20,31,34,37,40,43,50-decaoxo-3,53-dithia-6,13,16,19,30,33,36,39,42,49-decazatetracyclo[53.3.1.021,30.023,28]nonapentaconta-1(58),23,25,27,55(59),56-hexaene-5-carboxamide
Molecular weight1815.47
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP9.0
SynonymsN/A
Inchi KeyQBPOJXGUXCLADT-GWHCDHFGSA-N
Inchi IDInChI=1S/C93H143N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-125-58-66-50-67-52-68(51-66)60-127-62-78(83(96)116)106-82(115)43-26-20-30-45-102-85(118)77(56-80(95)113)111-86(119)72(40-32-46-103-92(97)98)107-90(123)79-55-69-38-27-28-39-70(69)57-112(79)91(124)73(41-33-47-104-93(99)100)108-89(122)76(54-65-36-23-18-24-37-65)110-87(120)74(49-63(2)3)109-88(121)75(53-64-34-21-17-22-35-64)105-81(114)42-25-19-29-44-101-84(117)71(94)61-126-59-67/h17-18,21-24,27-28,34-39,50-52,63,71-79H,4-16,19-20,25-26,29-33,40-49,53-62,94H2,1-3H3,(H2,95,113)(H2,96,116)(H,101,117)(H,102,118)(H,105,114)(H,106,115)(H,107,123)(H,108,122)(H,109,121)(H,110,120)(H,111,119)(H4,97,98,103)(H4,99,100,104)/t71-,72+,73+,74+,75+,76+,77+,78-,79+/m1/s1
PubChem CID127027018
ChEMBLCHEMBL3758812
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
529326Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
529325Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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