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Ligand

NameCHEMBL3758896
Molecular formulaC92H147N19O12S3
IUPAC name(5S,15S,18S,21S,23S,28S,31S,34S,37S,40S,50S)-50-amino-15-(2-amino-2-oxoethyl)-34,40-dibenzyl-18,31-bis[3-(diaminomethylideneamino)propyl]-56-(hexadecylsulfanylmethyl)-37-(2-methylpropyl)-7,14,17,20,30,33,36,39,42,49-decaoxo-3,52-dithia-6,13,16,19,29,32,35,38,41,48-decazatetracyclo[52.3.1.021,29.023,28]octapentaconta-1(57),54(58),55-triene-5-carboxamide
Molecular weight1807.49
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP9.3
SynonymsN/A
Inchi KeyKQKPARXKTVWERT-RZRIKMIHSA-N
Inchi IDInChI=1S/C92H147N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-124-57-65-50-66-52-67(51-65)59-126-61-76(82(95)115)105-81(114)43-26-20-30-45-101-84(117)75(56-79(94)112)110-85(118)70(39-32-46-102-91(96)97)106-89(122)78-55-68-38-27-28-41-77(68)111(78)90(123)71(40-33-47-103-92(98)99)107-88(121)74(54-64-36-23-18-24-37-64)109-86(119)72(49-62(2)3)108-87(120)73(53-63-34-21-17-22-35-63)104-80(113)42-25-19-29-44-100-83(116)69(93)60-125-58-66/h17-18,21-24,34-37,50-52,62,68-78H,4-16,19-20,25-33,38-49,53-61,93H2,1-3H3,(H2,94,112)(H2,95,115)(H,100,116)(H,101,117)(H,104,113)(H,105,114)(H,106,122)(H,107,121)(H,108,120)(H,109,119)(H,110,118)(H4,96,97,102)(H4,98,99,103)/t68-,69+,70-,71-,72-,73-,74-,75-,76+,77-,78-/m0/s1
PubChem CID127028023
ChEMBLCHEMBL3758896
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
526475Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
526476Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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