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Ligand

NameCHEMBL130222
Molecular formulaC47H76N10O9
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[11-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]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 weight925.186
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP-0.2
SynonymsBDBM50408810
Inchi KeyQWOQLRUWJQDDMQ-RKWGXVJDSA-N
Inchi IDInChI=1S/C47H76N10O9/c1-31(59)53-36(20-13-14-24-48)43(62)55-35(21-16-26-52-47(49)50)42(61)51-25-15-7-5-3-2-4-6-8-23-41(60)54-37(30-58)44(63)56-29-34-19-10-9-17-32(34)27-39(56)45(64)57-38-22-12-11-18-33(38)28-40(57)46(65)66/h9-10,17,19,33,35-40,58H,2-8,11-16,18,20-30,48H2,1H3,(H,51,61)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,49,50,52)/t33-,35-,36-,37-,38-,39+,40-/m0/s1
PubChem CID44354038
ChEMBLCHEMBL130222
IUPHARN/A
BindingDB50408810
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
288626B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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