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Ligand

NameCHEMBL264517
Molecular formulaC46H76N12O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight925.19
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-0.9
SynonymsBDBM50408813
Inchi KeyHYDMCZYUJWEDCS-XOELGGNHSA-N
Inchi IDInChI=1S/C46H76N12O8/c47-33(19-14-24-53-45(48)49)40(61)56-34(20-15-25-54-46(50)51)41(62)52-23-13-7-5-3-1-2-4-6-8-22-39(60)55-35(29-59)42(63)57-28-32-18-10-9-16-30(32)26-37(57)43(64)58-36-21-12-11-17-31(36)27-38(58)44(65)66/h9-10,16,18,31,33-38,59H,1-8,11-15,17,19-29,47H2,(H,52,62)(H,55,60)(H,56,61)(H,65,66)(H4,48,49,53)(H4,50,51,54)/t31-,33+,34-,35-,36-,37+,38-/m0/s1
PubChem CID44354176
ChEMBLCHEMBL264517
IUPHARN/A
BindingDB50408813
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
126942B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337
126943B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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