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Ligand

NameCHEMBL3578001
Molecular formulaC78H103N21O19S2
IUPAC name[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(2-amino-2-oxoethyl)-7,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamic acid
Molecular weight1702.93
Hydrogen bond acceptor23
Hydrogen bond donor25
XlogP-0.9
SynonymsBDBM50089419
Inchi KeyCADGUJRMKNUYDE-XQFOLYGRSA-N
Inchi IDInChI=1S/C78H103N21O19S2/c1-41(64(105)89-51(63(80)104)21-13-31-85-76(81)82)87-67(108)53(36-47-23-27-49(101)28-24-47)95-74(115)60-40-120-119-39-59(97-70(111)54(37-48-25-29-50(102)30-26-48)91-65(106)42(2)88-75(116)62(43(3)100)99-78(117)118)73(114)90-52(22-14-32-86-77(83)84)66(107)92-55(33-44-15-7-4-8-16-44)68(109)93-56(34-45-17-9-5-10-18-45)69(110)96-58(38-61(79)103)72(113)94-57(71(112)98-60)35-46-19-11-6-12-20-46/h4-12,15-20,23-30,41-43,51-60,62,99-102H,13-14,21-22,31-40H2,1-3H3,(H2,79,103)(H2,80,104)(H,87,108)(H,88,116)(H,89,105)(H,90,114)(H,91,106)(H,92,107)(H,93,109)(H,94,113)(H,95,115)(H,96,110)(H,97,111)(H,98,112)(H,117,118)(H4,81,82,85)(H4,83,84,86)/t41-,42-,43+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-/m0/s1
PubChem CID122178172
ChEMBLCHEMBL3578001
IUPHARN/A
BindingDB50089419
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
467501Melanocortin receptor 3P33033Mc3rMus musculus (Mouse)323
467502Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
467504Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
467503Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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