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Ligand

NameCHEMBL335247
Molecular formulaC42H68N12O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[8-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]octanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight869.082
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-3.1
SynonymsBDBM50408820
Inchi KeyYCJVSBPCAZZFFP-YEQRNYPQSA-N
Inchi IDInChI=1S/C42H68N12O8/c43-29(15-10-20-49-41(44)45)36(57)52-30(16-11-21-50-42(46)47)37(58)48-19-9-3-1-2-4-18-35(56)51-31(25-55)38(59)53-24-28-14-6-5-12-26(28)22-33(53)39(60)54-32-17-8-7-13-27(32)23-34(54)40(61)62/h5-6,12,14,27,29-34,55H,1-4,7-11,13,15-25,43H2,(H,48,58)(H,51,56)(H,52,57)(H,61,62)(H4,44,45,49)(H4,46,47,50)/t27-,29+,30-,31-,32-,33+,34-/m0/s1
PubChem CID44354214
ChEMBLCHEMBL335247
IUPHARN/A
BindingDB50408820
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
406611B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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