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Ligand

NameCHEMBL2096722
Molecular formulaC67H83N19O16
IUPAC name(5S,8S,11S,14S,17S,20S,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)-2,8,20-trimethyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid
Molecular weight1410.52
Hydrogen bond acceptor19
Hydrogen bond donor20
XlogP-4.0
SynonymsBDBM50410415
Inchi KeyCOQOIHHAVMFYQY-OFPYHVTASA-N
Inchi IDInChI=1S/C67H83N19O16/c1-34-56(92)79-46(14-9-23-74-66(71)72)59(95)82-48(27-39-31-75-45-13-8-7-12-43(39)45)62(98)84-50(29-53(69)89)61(97)78-35(2)57(93)80-47(25-36-10-5-4-6-11-36)64(100)85-67(3,65(101)102)86(52(55(70)91)26-38-17-21-42(88)22-18-38)54(90)30-51(81-58(94)44(68)24-37-15-19-41(87)20-16-37)63(99)83-49(60(96)77-34)28-40-32-73-33-76-40/h4-8,10-13,15-22,31-35,44,46-52,75,87-88H,9,14,23-30,68H2,1-3H3,(H2,69,89)(H2,70,91)(H,73,76)(H,77,96)(H,78,97)(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,99)(H,84,98)(H,85,100)(H,101,102)(H4,71,72,74)/t34-,35-,44-,46-,47-,48-,49-,50-,51-,52-,67?/m0/s1
PubChem CID91900715
ChEMBLN/A
IUPHARN/A
BindingDB50410415
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
46895Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
46897Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
46896Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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