Title Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Journal, issue, pages Sci Rep , Vol. 12, Page 18633-18633, Year 2022Publish date May 19, 2022 (structure data deposition date) AuthorsPierrat, O.A. / Liu, M. / Collie, G.W. / Shetty, K. / Rodrigues, M.J. / Le Bihan, Y.V. / Gunnell, E.A. / McAndrew, P.C. / Stubbs, M. / Rowlands, M.G. ...Pierrat, O.A. / Liu, M. / Collie, G.W. / Shetty, K. / Rodrigues, M.J. / Le Bihan, Y.V. / Gunnell, E.A. / McAndrew, P.C. / Stubbs, M. / Rowlands, M.G. / Yahya, N. / Shehu, E. / Talbot, R. / Pickard, L. / Bellenie, B.R. / Cheung, K.J. / Drouin, L. / Innocenti, P. / Woodward, H. / Davis, O.A. / Lloyd, M.G. / Varela, A. / Huckvale, R. / Broccatelli, F. / Carter, M. / Galiwango, D. / Hayes, A. / Raynaud, F.I. / Bryant, C. / Whittaker, S. / Rossanese, O.W. / Hoelder, S. / Burke, R. / van Montfort, R.L.M. External links Sci Rep / PubMed:36329085Methods X-ray diffraction Resolution 1.38 - 2.05 Å Structure data PDB-7zwn : Structure viewer Crystal structure of human BCL6 BTB domain in complex with a WVIP peptide Method : X-RAY DIFFRACTION / Resolution : 2.05 Å
PDB-7zwo : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 2 Method : X-RAY DIFFRACTION / Resolution : 1.39 Å
PDB-7zwp : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 7 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7zwq : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 10 Method : X-RAY DIFFRACTION / Resolution : 1.65 Å
PDB-7zwr : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 11 Method : X-RAY DIFFRACTION / Resolution : 1.47 Å
PDB-7zws : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 13 Method : X-RAY DIFFRACTION / Resolution : 1.53 Å
PDB-7zwt : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 14 Method : X-RAY DIFFRACTION / Resolution : 1.94 Å
PDB-7zwu : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 15 Method : X-RAY DIFFRACTION / Resolution : 1.56 Å
PDB-7zwv : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 17 Method : X-RAY DIFFRACTION / Resolution : 1.52 Å
PDB-7zww : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 18 Method : X-RAY DIFFRACTION / Resolution : 1.67 Å
PDB-7zwx : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 19 Method : X-RAY DIFFRACTION / Resolution : 1.38 Å
PDB-7zwy : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 21 Method : X-RAY DIFFRACTION / Resolution : 1.65 Å
PDB-7zwz : Structure viewer Crystal structure of human BCL6 BTB domain in complex with compound 22 Method : X-RAY DIFFRACTION / Resolution : 1.4 Å
Chemicals ChemComp-DMS : Structure viewer DIMETHYL SULFOXIDE / DMSO, precipitant*YM
ChemComp-KCB : Structure viewer (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
ChemComp-K4C : Structure viewer ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
ChemComp-K4O : Structure viewer ~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChemComp-K4X : Structure viewer 2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
ChemComp-K5I : Structure viewer 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
ChemComp-K5U : Structure viewer 2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
ChemComp-K8R : Structure viewer ~{N}-(3-morpholin-4-ylpropyl)-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide
ChemComp-KA9 : Structure viewer 1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
ChemComp-K69 : Structure viewer 1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
ChemComp-KA0 : Structure viewer 6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one
ChemComp-K6R : Structure viewer 2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile
ChemComp-K6I : Structure viewer ~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide
Source homo sapiens (human)synthetic construct (others) Keywords TRANSCRIPTION / Inhibitor / Cancer