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Ligand

NameCID 71605539
Molecular formulaC74H92N18O15S3
IUPAC name(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-34-(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-8,22-dimethyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
Molecular weight1569.84
Hydrogen bond acceptor20
Hydrogen bond donor19
XlogP0.9
SynonymsN/A
Inchi KeyHCEITYKMCSXXGB-RSXGRFIASA-N
Inchi IDInChI=1S/C74H92N18O15S3/c1-40-64(98)87-55(31-43-14-7-4-8-15-43)69(103)91-59(72(106)85-53(63(77)97)29-45-21-25-49(94)26-22-45)38-110-109-37-58(89-66(100)51(75)28-44-19-23-48(93)24-20-44)70(104)83-41(2)65(99)86-54(30-42-12-5-3-6-13-42)68(102)90-57-36-108-39-62(96)92(35-47(84-71(57)105)16-11-27-80-74(78)79)60(32-46-34-81-52-18-10-9-17-50(46)52)73(107)88-56(33-61(76)95)67(101)82-40/h3-10,12-15,17-26,34,40-41,47,51,53-60,81,93-94H,11,16,27-33,35-39,75H2,1-2H3,(H2,76,95)(H2,77,97)(H,82,101)(H,83,104)(H,84,105)(H,85,106)(H,86,99)(H,87,98)(H,88,107)(H,89,100)(H,90,102)(H,91,103)(H4,78,79,80)/t40-,41-,47-,51-,53-,54+,55-,56-,57+,58-,59-,60-/m0/s1
PubChem CID71605539
ChEMBLCHEMBL2323788
IUPHARN/A
BindingDB50427678
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
111199Melanocortin receptor 3P33033Mc3rMus musculus (Mouse)323
111198Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
111200Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
111201Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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