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Ligand

NameCHEMBL74471
Molecular formulaC36H45BrN6O5
IUPAC name2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight721.697
Hydrogen bond acceptor5
Hydrogen bond donor6
XlogP6.5
Synonyms2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-3-(1H-indol-3-yl)-propionic acid
BDBM50051399
Inchi KeyCLFPRXYAWSKZIE-UBLKFLPKSA-N
Inchi IDInChI=1S/C36H45BrN6O5/c1-20(2)16-29(42-36(48)43-21(3)10-9-11-22(43)4)33(44)40-30(18-26-25-13-6-8-15-28(25)39-32(26)37)34(45)41-31(35(46)47)17-23-19-38-27-14-7-5-12-24(23)27/h5-8,12-15,19-22,29-31,38-39H,9-11,16-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,48)(H,46,47)/t21-,22+,29?,30-,31?/m1/s1
PubChem CID44314609
ChEMBLCHEMBL74471
IUPHARN/A
BindingDB50051399
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
44689Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
44690Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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