HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound VK0

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc5[n+]4C)/c3c2
  • IUPAC name: 
    2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium
  • InChi: 
    InChI=1S/C26H23N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-17H,1-3H3/q+1
  • InChiKey: 
    STDKZFOWAXBTNR-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
8u5k Sept. 12, 2023 Lu Xiaocen, Passalacqua Luiz F M, Nodwell Matthew, Kong Kristen Y S, Caballero-García Guillermo, Dolgosheina Elena V, Ferré-D’Amaré Adrian R, Britton Robert, Unrau Peter J. . Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar KD Nucleic Acids Research
8u5k Sept. 12, 2023 Lu Xiaocen, Passalacqua Luiz F M, Nodwell Matthew, Kong Kristen Y S, Caballero-García Guillermo, Dolgosheina Elena V, Ferré-D’Amaré Adrian R, Britton Robert, Unrau Peter J. . Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar KD Nucleic Acids Research
8u5k Sept. 12, 2023 Lu Xiaocen, Passalacqua Luiz F M, Nodwell Matthew, Kong Kristen Y S, Caballero-García Guillermo, Dolgosheina Elena V, Ferré-D’Amaré Adrian R, Britton Robert, Unrau Peter J. . Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar KD Nucleic Acids Research
8u60 Sept. 13, 2023 Lu Xiaocen, Passalacqua Luiz F M, Nodwell Matthew, Kong Kristen Y S, Caballero-García Guillermo, Dolgosheina Elena V, Ferré-D’Amaré Adrian R, Britton Robert, Unrau Peter J. . Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar KD Nucleic Acids Research
8u60 Sept. 13, 2023 Lu Xiaocen, Passalacqua Luiz F M, Nodwell Matthew, Kong Kristen Y S, Caballero-García Guillermo, Dolgosheina Elena V, Ferré-D’Amaré Adrian R, Britton Robert, Unrau Peter J. . Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar KD Nucleic Acids Research
8u60 Sept. 13, 2023 Lu Xiaocen, Passalacqua Luiz F M, Nodwell Matthew, Kong Kristen Y S, Caballero-García Guillermo, Dolgosheina Elena V, Ferré-D’Amaré Adrian R, Britton Robert, Unrau Peter J. . Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar KD Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 411.15 g/mol
HBA 3
HBD 0
HBA + HBD
AlogP 5.91
TPSA 16.35
RB 3

Radar chart