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Ligand

NameCHEMBL3759523
Molecular formulaC88H141N19O12S3
IUPAC name(5S,15S,18S,21S,27S,30S,33S,36S,46S)-46-amino-15-(2-amino-2-oxoethyl)-30,36-dibenzyl-18,27-bis[3-(diaminomethylideneamino)propyl]-52-(hexadecylsulfanylmethyl)-33-(2-methylpropyl)-7,14,17,20,26,29,32,35,38,45-decaoxo-3,48-dithia-6,13,16,19,25,28,31,34,37,44-decazatricyclo[48.3.1.021,25]tetrapentaconta-1(53),50(54),51-triene-5-carboxamide
Molecular weight1753.4
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP8.0
SynonymsN/A
Inchi KeyGZODPDQDUVZUPV-IRDNKCIVSA-N
Inchi IDInChI=1S/C88H141N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-47-120-55-63-49-64-51-65(50-63)57-122-59-73(78(91)111)101-77(110)41-26-20-28-43-97-80(113)72(54-75(90)108)106-81(114)67(37-30-44-98-87(92)93)102-85(118)74-39-32-46-107(74)86(119)68(38-31-45-99-88(94)95)103-84(117)71(53-62-35-23-18-24-36-62)105-82(115)69(48-60(2)3)104-83(116)70(52-61-33-21-17-22-34-61)100-76(109)40-25-19-27-42-96-79(112)66(89)58-121-56-64/h17-18,21-24,33-36,49-51,60,66-74H,4-16,19-20,25-32,37-48,52-59,89H2,1-3H3,(H2,90,108)(H2,91,111)(H,96,112)(H,97,113)(H,100,109)(H,101,110)(H,102,118)(H,103,117)(H,104,116)(H,105,115)(H,106,114)(H4,92,93,98)(H4,94,95,99)/t66-,67+,68+,69+,70+,71+,72+,73-,74+/m1/s1
PubChem CID127028945
ChEMBLCHEMBL3759523
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
524690Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
524689Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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