BDBM227589 Radicicol

SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1

InChI Key InChIKey=WYZWZEOGROVVHK-GTMNPGAYSA-N

Data  2 KI  5 IC50  7 Kd

PDB links: 9 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 227589   

TargetATP-citrate synthase(Rattus norvegicus)
University of Pisa

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKi:  7.00E+3nMAssay Description:Non-competitive inhibition of rat liver ACLY using citrate substrate and varying levels of ATPMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Rattus norvegicus)
University of Pisa

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKi:  1.30E+4nMAssay Description:Non-competitive inhibition of rat liver ACLY using varying levels of citrateMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha [1-236](Homo sapiens (Human))
University of Texas Southwestern Medical Center

LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  46.3nMpH: 7.5 T: 2°CAssay Description:The PDK2 or Hsp90 N-terminal domain protein was dialyzed against 1 liter of thedialysis buffer containing 50 mM Tris-Cl, pH 7.5, 50 mM KCl, 1 mM MgCl...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
RiboTargets Ltd

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataIC50: 200nMAssay Description:Inhibition of ATP-ase activity in human colon tumor cell line (HCT116)More data for this Ligand-Target Pair
Target[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial(Homo sapiens (Human))
Vernalis (R&D) Ltd

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataIC50: 2.30E+5nMAssay Description:Inhibition of SUMO-tagged PDHK1 (unknown origin) in presence of [gamma-32P]ATP after 30 mins by SDS-PAGE based phosphor imaging methodMore data for this Ligand-Target Pair
TargetHistidine kinase(Caulobacter vibrioides)
Williams College

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataIC50: 1.84E+5nMAssay Description:Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Universit£ degli Studi di Salerno

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  1.80nMAssay Description:Binding affinity to recombinant human HSP90alpha by surface plasmon resonance analysisMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
University of California

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataIC50: 19nMAssay Description:Inhibition of HSP90 (unknown origin)More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
University of California

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  2.20nMAssay Description:Binding affinity to human Hsp90 by surface plasmon resonance analysisMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Universit£ degli Studi di Salerno

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  1.20nMAssay Description:Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysisMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
RiboTargets Ltd

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  19nMAssay Description:Binding affinity to HSP90 (unknown origin) by isothermal titration calorimetryMore data for this Ligand-Target Pair
Target[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial(Homo sapiens (Human))
University of Texas Southwestern Medical Center

LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  1.86E+4nMpH: 7.5 T: 2°CAssay Description:The PDK2 or Hsp90 N-terminal domain protein was dialyzed against 1 liter of thedialysis buffer containing 50 mM Tris-Cl, pH 7.5, 50 mM KCl, 1 mM MgCl...More data for this Ligand-Target Pair
Target[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial(Homo sapiens (Human))
University of Texas Southwestern Medical Center

LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataIC50: 7.78E+4nMpH: 7.5 T: 2°CAssay Description:To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...More data for this Ligand-Target Pair
TargetVirulence sensor histidine kinase PhoQ(Salmonella typhimurium (strain LT2 / SGSC1412 / AT...)
Williams College

Curated by ChEMBL
LigandPNGBDBM227589(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Affinity DataKd:  7.15E+5nMAssay Description:Binding affinity to recombinant Salmonella typhimurium 15N-labeled PhoQ catalytic domain (332 to 487 residues) expressed in Escherichia coli XA90 ass...More data for this Ligand-Target Pair