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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
| Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caseinolytic protein C1 (ClpC1) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB UniProtKB/SwissProt GoogleScholar AffyNet  | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 17.5 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 12 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD-D1) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 19.2 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD F2A) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 3.90E+3 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD E89Q) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 65 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD E89A) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 127 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD F2Y) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 780 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD F80Y) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 124 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Caseinolytic protein C1 (ClpC1 NTD F80A) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 2.10E+3 | n/a | n/a | n/a | 7.5 | 25 |
Novartis Institute for Tropical Diseases | Assay 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 ... | J Biol Chem 288: 30883-91 (2013) Article DOI: 10.1074/jbc.M113.493767 BindingDB Entry DOI: 10.7270/Q2XW4HN6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|
| Caseinolytic protein C1 (ClpC1) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -10.6 | -0.855 | -9.71 | 7.75 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -10.8 | -1.28 | -9.49 | 7.90 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD-D1) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -10.5 | -1.35 | -9.16 | 7.71 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD F2A) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -7.37 | -0.356 | -7.01 | 5.40 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD F80A) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -7.75 | -1.71 | -6.04 | 5.69 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD E89A) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -9.44 | -0.855 | -8.59 | 6.93 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD F2Y) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -8.32 | -2.07 | -6.26 | 6.11 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD F80Y) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -9.43 | -1.57 | -7.87 | 6.92 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
| Caseinolytic protein C1 (ClpC1 NTD E89Q) (Mycobacterium tuberculosis) | BDBM213240 (Cyclomarin A1 (CymA1)) | GoogleScholar PDB | PC cid PC sid | -9.85 | 0.783 | -10.6 | 7.22 | 7.5 | 25 | |
Novartis Institute for Tropical Diseases | J Biol Chem 288: 30883-91 (2013) | |||||||||
