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

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))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-493](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2A](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89Q](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89A](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2Y](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80Y](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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
TargetATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80A](Mycobacterium tuberculosis)
Novartis Institute for Tropical Diseases

LigandPNGBDBM213240(Cyclomarin A1 (CymA1))
Show SMILES CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1
Show InChI InChI=1S/C59H92N10O11/c1-33(2)27-37(8)47-55(76)65-48(50(72)41-31-69(42-24-19-18-23-40(41)42)59(10,11)45(71)30-61-26-20-25-60)58(79)68(13)44(29-36(7)32-70)53(74)62-38(9)52(73)66-49(51(80-14)39-21-16-15-17-22-39)56(77)63-46(35(5)6)57(78)67(12)43(28-34(3)4)54(75)64-47/h15-19,21-24,27,31,34-38,43-51,61,70-72H,20,25-26,28-30,32,60H2,1-14H3,(H,62,74)(H,63,77)(H,64,75)(H,65,76)(H,66,73)/t36-,37-,38+,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
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

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
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
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
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
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
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
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
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
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