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Ligand

NameCHEMBL2096727
Molecular formulaC73H86IN19O16
IUPAC name(5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-(3-carbamimidamidopropyl)-23-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-20-[(4-iodophenyl)methyl]-2,8-dimethyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid
Molecular weight1612.51
Hydrogen bond acceptor19
Hydrogen bond donor20
XlogP-1.7
SynonymsBDBM50410409
Inchi KeyCNIUCUZOXJJMCC-JLRIXZJWSA-N
Inchi IDInChI=1S/C73H86IN19O16/c1-38-62(99)86-53(28-39-9-4-3-5-10-39)70(107)92-73(2,71(108)109)93(58(61(77)98)30-42-18-24-47(95)25-19-42)60(97)34-57(87-63(100)49(75)27-40-16-22-46(94)23-17-40)69(106)90-55(32-45-36-80-37-83-45)68(105)88-52(29-41-14-20-44(74)21-15-41)66(103)85-51(13-8-26-81-72(78)79)64(101)89-54(31-43-35-82-50-12-7-6-11-48(43)50)67(104)91-56(33-59(76)96)65(102)84-38/h3-7,9-12,14-25,35-38,49,51-58,82,94-95H,8,13,26-34,75H2,1-2H3,(H2,76,96)(H2,77,98)(H,80,83)(H,84,102)(H,85,103)(H,86,99)(H,87,100)(H,88,105)(H,89,101)(H,90,106)(H,91,104)(H,92,107)(H,108,109)(H4,78,79,81)/t38-,49-,51-,52+,53-,54-,55-,56-,57-,58-,73?/m0/s1
PubChem CID91900710
ChEMBLN/A
IUPHARN/A
BindingDB50410409
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
46077Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
46076Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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