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Ligand

NameCHEMBL339389
Molecular formulaC42H66N12O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[1-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight867.066
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-3.0
SynonymsBDBM50408803
Inchi KeyTYVZWUIXPSGJNF-KDQXDSHDSA-N
Inchi IDInChI=1S/C42H66N12O8/c43-28(14-9-19-48-40(44)45)34(56)50-29(15-10-20-49-41(46)47)35(57)52-42(17-7-1-2-8-18-42)39(62)51-30(24-55)36(58)53-23-27-13-4-3-11-25(27)21-32(53)37(59)54-31-16-6-5-12-26(31)22-33(54)38(60)61/h3-4,11,13,26,28-33,55H,1-2,5-10,12,14-24,43H2,(H,50,56)(H,51,62)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t26-,28+,29-,30-,31-,32+,33-/m0/s1
PubChem CID44354058
ChEMBLCHEMBL339389
IUPHARN/A
BindingDB50408803
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
330827B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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