BDBM213240 Cyclomarin A1 (CymA1)

SMILES [#6]-[#8]-[#6@@H](-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6@@H](-[#6])-[#6]-[#8])-[#7](-[#6])-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7](-[#6])-[#6](=O)-[#6@@H](-[#7]-[#6]-1=O)-[#6](-[#6])-[#6])-[#6@H](-[#6])\[#6]=[#6](/[#6])-[#6])-[#6@H](-[#8])-c1cn(c2ccccc12)C([#6])([#6])[#6@@H](-[#8])-[#6]-[#7]-[#6]-[#6]-[#6]-[#7])-c1ccccc1

InChI Key InChIKey=FDOCUTDSXCAXAB-BGHCOSKNSA-N

Data  9 Kd  9 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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 9 hits for monomerid = 213240   

TargetATP-dependent Clp protease ATP-binding subunit ClpC1(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  17.5nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  12nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-493](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  19.2nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2A](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  3.90E+3nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89Q](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  65nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89A](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  127nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2Y](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  780nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80Y](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  124nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80A](Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Affinity DataKd:  2.10E+3nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 9 hits for monomerid = 213240   

CellCaseinolytic protein C1 (ClpC1)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -10.6kcal/mole −TΔS°: -0.855kcal/mole ΔH°: -9.71kcal/mole logk: 5.61E+7
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -10.8kcal/mole −TΔS°: -1.28kcal/mole ΔH°: -9.49kcal/mole logk: 7.94E+7
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD-D1)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -10.5kcal/mole −TΔS°: -1.35kcal/mole ΔH°: -9.16kcal/mole logk: 5.12E+7
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD F2A)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -7.37kcal/mole −TΔS°: -0.356kcal/mole ΔH°: -7.01kcal/mole logk: 2.53E+5
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD F80A)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -7.75kcal/mole −TΔS°: -1.71kcal/mole ΔH°: -6.04kcal/mole logk: 4.85E+5
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD E89A)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -9.44kcal/mole −TΔS°: -0.855kcal/mole ΔH°: -8.59kcal/mole logk: 8.46E+6
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD F2Y)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -8.32kcal/mole −TΔS°: -2.07kcal/mole ΔH°: -6.26kcal/mole logk: 1.28E+6
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD F80Y)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -9.43kcal/mole −TΔS°: -1.57kcal/mole ΔH°: -7.87kcal/mole logk: 8.29E+6
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed
CellCaseinolytic protein C1 (ClpC1 NTD E89Q)(Mycobacterium tuberculosis)
Novartis Institute For Tropical Diseases

SyringePNGBDBM213240(Cyclomarin A1 (CymA1))
ITC DataΔG°: -9.85kcal/mole −TΔS°: 0.783kcal/mole ΔH°: -10.6kcal/mole logk: 1.67E+7
pH: 7.5 T: 25.00°C 
Syringe InfoPC cidPC sid
In DepthDetails ArticlePubMed