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Ligand

NameCHEMBL2096716
Molecular formulaC67H84N18O16
IUPAC name(3S,6R,9S,12S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-(3-carbamimidamidopropyl)-9-(1H-imidazol-5-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-16-carboxylic acid
Molecular weight1397.52
Hydrogen bond acceptor19
Hydrogen bond donor18
XlogP-3.8
SynonymsBDBM50410396
Inchi KeyDFSDYEQMHZIDQN-GZFWIBJLSA-N
Inchi IDInChI=1S/C67H84N18O16/c1-36-56(91)78-47(29-38-13-7-4-8-14-38)62(97)83-67(2,65(100)101)85(52(55(70)90)30-40-19-23-43(87)24-20-40)54(89)33-50(79-57(92)44(68)27-39-17-21-42(86)22-18-39)61(96)81-48(31-41-34-73-35-75-41)60(95)80-46(28-37-11-5-3-6-12-37)59(94)77-45(15-9-25-74-66(71)72)64(99)84-26-10-16-51(84)63(98)82-49(32-53(69)88)58(93)76-36/h3-8,11-14,17-24,34-36,44-52,86-87H,9-10,15-16,25-33,68H2,1-2H3,(H2,69,88)(H2,70,90)(H,73,75)(H,76,93)(H,77,94)(H,78,91)(H,79,92)(H,80,95)(H,81,96)(H,82,98)(H,83,97)(H,100,101)(H4,71,72,74)/t36-,44-,45-,46+,47-,48-,49-,50-,51-,52-,67?/m0/s1
PubChem CID91900698
ChEMBLN/A
IUPHARN/A
BindingDB50410396
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
58847Melanocortin receptor 3P33033Mc3rMus musculus (Mouse)323
58849Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
58846Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
58848Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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