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Ligand

NameCHEMBL334538
Molecular formulaC45H74N10O8
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[11-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]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 weight883.149
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP-0.5
SynonymsBDBM50408811
Inchi KeyHBAZGNSBGBRHNJ-KTFZPKBHSA-N
Inchi IDInChI=1S/C45H74N10O8/c46-23-13-12-19-33(47)40(58)53-34(20-15-25-51-45(48)49)41(59)50-24-14-6-4-2-1-3-5-7-22-39(57)52-35(29-56)42(60)54-28-32-18-9-8-16-30(32)26-37(54)43(61)55-36-21-11-10-17-31(36)27-38(55)44(62)63/h8-9,16,18,31,33-38,56H,1-7,10-15,17,19-29,46-47H2,(H,50,59)(H,52,57)(H,53,58)(H,62,63)(H4,48,49,51)/t31-,33-,34-,35-,36-,37+,38-/m0/s1
PubChem CID44354039
ChEMBLCHEMBL334538
IUPHARN/A
BindingDB50408811
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
110307B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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