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Ligand

NameCHEMBL266975
Molecular formulaC48H76N14O10
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[3-[[1-[3-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]cycloheptanecarbonyl]amino]propanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight1009.22
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-4.5
SynonymsBDBM50408818
Inchi KeyPYVHLAHQEKFLJK-FCAVIIGPSA-N
Inchi IDInChI=1S/C48H76N14O10/c49-32(14-9-21-56-46(50)51)40(66)59-33(15-10-22-57-47(52)53)41(67)54-23-18-39(65)60-48(19-7-1-2-8-20-48)45(72)55-24-17-38(64)58-34(28-63)42(68)61-27-31-13-4-3-11-29(31)25-36(61)43(69)62-35-16-6-5-12-30(35)26-37(62)44(70)71/h3-4,11,13,30,32-37,63H,1-2,5-10,12,14-28,49H2,(H,54,67)(H,55,72)(H,58,64)(H,59,66)(H,60,65)(H,70,71)(H4,50,51,56)(H4,52,53,57)/t30-,32+,33-,34-,35-,36+,37-/m0/s1
PubChem CID44354033
ChEMBLCHEMBL266975
IUPHARN/A
BindingDB50408818
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
272375B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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