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Ligand

NameCHEMBL1791277
Molecular formulaC39H53N9O12
IUPAC name(3S)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight839.904
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP0.7
SynonymsBDBM50366425
Inchi KeyFFHBVWCUKLBZIM-ISNUVAIJSA-N
Inchi IDInChI=1S/C39H53N9O12/c1-6-19(3)32(37(57)46-29(39(59)60)12-22-16-41-25-11-9-8-10-24(22)25)48-38(58)33(20(4)7-2)47-36(56)28(15-31(52)53)45-35(55)27(14-30(50)51)44-34(54)26(43-21(5)49)13-23-17-40-18-42-23/h8-11,16-20,26-29,32-33,41H,6-7,12-15H2,1-5H3,(H,40,42)(H,43,49)(H,44,54)(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,50,51)(H,52,53)(H,59,60)/t19-,20+,26-,27-,28-,29-,32-,33-/m0/s1
PubChem CID56671554
ChEMBLCHEMBL1791277
IUPHARN/A
BindingDB50366425
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
77085Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
77086Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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