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Ligand

NameCHEMBL424272
Molecular formulaC45H74N12O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[11-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]undecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight911.163
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-1.4
SynonymsBDBM50408821
MEN-11575
Inchi KeyWWPLRPSWYXMWNI-FCAVIIGPSA-N
Inchi IDInChI=1S/C45H74N12O8/c46-32(18-13-23-52-44(47)48)39(60)55-33(19-14-24-53-45(49)50)40(61)51-22-12-6-4-2-1-3-5-7-21-38(59)54-34(28-58)41(62)56-27-31-17-9-8-15-29(31)25-36(56)42(63)57-35-20-11-10-16-30(35)26-37(57)43(64)65/h8-9,15,17,30,32-37,58H,1-7,10-14,16,18-28,46H2,(H,51,61)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,52)(H4,49,50,53)/t30-,32+,33-,34-,35-,36+,37-/m0/s1
PubChem CID44354179
ChEMBLCHEMBL424272
IUPHARN/A
BindingDB50408821
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
384121B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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