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Ligand

NameCHEMBL133560
Molecular formulaC41H64N12O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[1-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclohexanecarbonyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight853.039
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-3.5
SynonymsBDBM50408819
Inchi KeyLFLHHJJEMHQAFH-FUPLYUBQSA-N
Inchi IDInChI=1S/C41H64N12O8/c42-27(13-8-18-47-39(43)44)33(55)49-28(14-9-19-48-40(45)46)34(56)51-41(16-6-1-7-17-41)38(61)50-29(23-54)35(57)52-22-26-12-3-2-10-24(26)20-31(52)36(58)53-30-15-5-4-11-25(30)21-32(53)37(59)60/h2-3,10,12,25,27-32,54H,1,4-9,11,13-23,42H2,(H,49,55)(H,50,61)(H,51,56)(H,59,60)(H4,43,44,47)(H4,45,46,48)/t25-,27+,28-,29-,30-,31+,32-/m0/s1
PubChem CID44354031
ChEMBLCHEMBL133560
IUPHARN/A
BindingDB50408819
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
186086B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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