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Ligand

NameCHEMBL412174
Molecular formulaC52H67BrN12O8
IUPAC name(3S,6R,9S,15R,23S)-9-benzyl-6'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
Molecular weight1068.09
Hydrogen bond acceptor9
Hydrogen bond donor11
XlogP3.0
SynonymsBDBM50126084
Inchi KeyAFAMBAJIJMXZRP-MVZZTEKNSA-N
Inchi IDInChI=1S/C52H67BrN12O8/c1-2-3-18-43(66)60-42-28-44(67)57-23-10-9-16-38(45(54)68)61-48(71)41(27-34-30-59-37-15-8-7-14-36(34)37)63-46(69)39(17-11-24-58-51(55)56)62-47(70)40(25-31-12-5-4-6-13-31)64-50(73)52(65-49(42)72)22-21-32-19-20-35(53)26-33(32)29-52/h4-8,12-15,19-20,26,30,38-42,59H,2-3,9-11,16-18,21-25,27-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1
PubChem CID44275265
ChEMBLCHEMBL412174
IUPHARN/A
BindingDB50126084
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3992Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
3993Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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