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Ligand

NameCHEMBL131647
Molecular formulaC43H68N12O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[1-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclooctanecarbonyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight881.093
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-2.4
SynonymsBDBM50408816
Inchi KeyFEUXPIABBJMKQK-YEQRNYPQSA-N
Inchi IDInChI=1S/C43H68N12O8/c44-29(15-10-20-49-41(45)46)35(57)51-30(16-11-21-50-42(47)48)36(58)53-43(18-8-2-1-3-9-19-43)40(63)52-31(25-56)37(59)54-24-28-14-5-4-12-26(28)22-33(54)38(60)55-32-17-7-6-13-27(32)23-34(55)39(61)62/h4-5,12,14,27,29-34,56H,1-3,6-11,13,15-25,44H2,(H,51,57)(H,52,63)(H,53,58)(H,61,62)(H4,45,46,49)(H4,47,48,50)/t27-,29+,30-,31-,32-,33+,34-/m0/s1
PubChem CID44354217
ChEMBLCHEMBL131647
IUPHARN/A
BindingDB50408816
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
76670B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337
76672B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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