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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with Target = 'ATP-dependent Clp protease ATP-binding subunit ClpC1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 17.5n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540283
PNG
(CHEMBL4643756)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H](O)CCl)NC1=O |r|
Show InChI InChI=1S/C54H78ClN9O11/c1-13-14-18-37-47(67)60-40(27-35-29-63(54(9,10)46(66)28-55)41-19-16-15-17-36(35)41)53(73)62(12)44(24-32(6)7)51(71)59-39(25-34-20-21-45(65)42(26-34)64(74)75)48(68)56-33(8)52(72)61(11)43(23-31(4)5)50(70)58-38(22-30(2)3)49(69)57-37/h13-17,19-21,26,29-33,37-40,43-44,46,65-66H,18,22-25,27-28H2,1-12H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,67)/b14-13+/t33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.50E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-493]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 19.2n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2A]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.90E+3n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80A]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.10E+3n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89A]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 127n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2Y]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 780n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80Y]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 124n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89Q]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 65n/an/an/a7.525



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
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540273
PNG
(CHEMBL4637575)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C54H77N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27,30-33,37-40,43-44,46,64-65H,17,21-24,26,28-29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32-,33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
PDB

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/an/a 620n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540274
PNG
(CHEMBL4641855)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C54H77N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27,30-33,37-40,43-44,46,64-65H,17,21-24,26,28-29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32-,33+,37+,38+,39+,40+,43+,44+,46-/m1/s1
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n/an/an/a 1.60E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540275
PNG
(CHEMBL4649631)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O |r|
Show InChI InChI=1S/C54H77N9O11/c1-13-15-19-38-47(66)59-41(28-36-29-62(54(9,10)14-2)42-20-17-16-18-37(36)42)53(72)61(12)44(24-32(5)6)50(69)58-40(26-35-21-22-46(65)43(27-35)63(73)74)48(67)55-34(8)52(71)60(11)45(25-33(7)30-64)51(70)57-39(23-31(3)4)49(68)56-38/h13-18,20-22,27,29,31-34,38-41,44-45,64-65H,2,19,23-26,28,30H2,1,3-12H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b15-13+/t33-,34-,38-,39-,40-,41-,44-,45-/m0/s1
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n/an/an/a 1.10E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540276
PNG
(CHEMBL4643598)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O |r|
Show InChI InChI=1S/C54H78N8O8/c1-14-16-20-40-47(64)59-43(30-37-31-62(54(10,11)15-2)44-21-18-17-19-39(37)44)53(70)61(13)46(28-34(7)8)51(68)58-42(29-36-22-24-38(63)25-23-36)48(65)55-35(9)52(69)60(12)45(27-33(5)6)50(67)57-41(26-32(3)4)49(66)56-40/h14-19,21-25,31-35,40-43,45-46,63H,2,20,26-30H2,1,3-13H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,64)/b16-14+/t35-,40-,41-,42-,43-,45-,46-/m0/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540277
PNG
(CHEMBL4649342)
Show SMILES COC(OC)C(C)C[C@@H]1N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC(=O)[C@H](C\C=C\C)NC(=O)[C@H](CC(C)C)NC1=O |r|
Show InChI InChI=1S/C56H81N9O13/c1-14-15-19-38-48(67)61-41(28-36-29-64(56(8,9)47-30-78-47)42-20-17-16-18-37(36)42)54(73)63(11)44(24-32(4)5)51(70)60-40(26-35-21-22-46(66)43(27-35)65(74)75)49(68)57-34(7)53(72)62(10)45(25-33(6)55(76-12)77-13)52(71)59-39(23-31(2)3)50(69)58-38/h14-18,20-22,27,29,31-34,38-41,44-45,47,55,66H,19,23-26,28,30H2,1-13H3,(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,67)/b15-14+/t33?,34-,38-,39-,40-,41-,44-,45-,47+/m0/s1
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n/an/an/a 310n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540278
PNG
(CHEMBL4647204)
Show SMILES [H][C@@]12C[C@@H](C)[C@@H](O)N([C@@H](CC(C)C)C(=O)N[C@@H](C\C=C\C)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H](O)CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)c(c3)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N1C)C2=O |r|
Show InChI InChI=1S/C54H77N9O13/c1-12-13-17-36-46(67)58-38(26-34-27-61(54(8,9)45(66)28-64)39-18-15-14-16-35(34)39)52(73)59(10)41(21-29(2)3)48(69)57-37(24-33-19-20-44(65)40(25-33)63(75)76)47(68)55-32(7)51(72)60(11)43-23-31(6)50(71)62(53(43)74)42(22-30(4)5)49(70)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64-66,71H,17,21-24,26,28H2,1-11H3,(H,55,68)(H,56,70)(H,57,69)(H,58,67)/b13-12+/t31-,32+,36+,37+,38+,41+,42+,43+,45-,50-/m1/s1
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n/an/an/a 300n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540279
PNG
(CHEMBL4637113)
Show SMILES [H][C@@]12C[C@](C)(O)[C@@H](O)N([C@@H](CC(C)C)C(=O)N[C@@H](C\C=C\C)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H]3CO3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)c(c3)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N1C)C2=O |r|
Show InChI InChI=1S/C54H75N9O13/c1-12-13-17-35-45(65)58-37(25-33-27-61(53(7,8)44-28-76-44)38-18-15-14-16-34(33)38)50(70)59(10)40(21-29(2)3)47(67)57-36(23-32-19-20-43(64)39(24-32)63(74)75)46(66)55-31(6)49(69)60(11)42-26-54(9,73)52(72)62(51(42)71)41(22-30(4)5)48(68)56-35/h12-16,18-20,24,27,29-31,35-37,40-42,44,52,64,72-73H,17,21-23,25-26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,35-,36-,37-,40-,41-,42-,44+,52+,54-/m0/s1
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n/an/an/a 60n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540280
PNG
(CHEMBL4648320)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C54H77N9O11/c1-13-14-18-37-47(65)59-40(27-35-28-62(54(9,10)46-29-74-46)41-19-16-15-17-36(35)41)53(71)61(12)44(24-32(6)7)51(69)58-39(25-34-20-21-45(64)42(26-34)63(72)73)48(66)55-33(8)52(70)60(11)43(23-31(4)5)50(68)57-38(22-30(2)3)49(67)56-37/h13-17,19-21,26,28,30-33,37-40,43-44,46,64H,18,22-25,27,29H2,1-12H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b14-13+/t33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
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n/an/an/a 1.70E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540281
PNG
(CHEMBL4642233)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O |r|
Show InChI InChI=1S/C54H77N9O10/c1-14-16-20-38-47(65)59-41(29-36-30-62(54(10,11)15-2)42-21-18-17-19-37(36)42)53(71)61(13)45(26-33(7)8)51(69)58-40(27-35-22-23-46(64)43(28-35)63(72)73)48(66)55-34(9)52(70)60(12)44(25-32(5)6)50(68)57-39(24-31(3)4)49(67)56-38/h14-19,21-23,28,30-34,38-41,44-45,64H,2,20,24-27,29H2,1,3-13H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b16-14+/t34-,38-,39-,40-,41-,44-,45-/m0/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540282
PNG
(CHEMBL4638710)
Show SMILES [H][C@@]12CC(C)[C@@H](O)N([C@@H](CC(C)C)C(=O)N[C@@H](C\C=C\C)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H]3CO3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)c(c3)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N1C)C2=O |r|
Show InChI InChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31?,32-,36-,37-,38-,41-,42-,43-,45+,50+/m0/s1
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n/an/an/a 60n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540283
PNG
(CHEMBL4643756)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H](O)CCl)NC1=O |r|
Show InChI InChI=1S/C54H78ClN9O11/c1-13-14-18-37-47(67)60-40(27-35-29-63(54(9,10)46(66)28-55)41-19-16-15-17-36(35)41)53(73)62(12)44(24-32(6)7)51(71)59-39(25-34-20-21-45(65)42(26-34)64(74)75)48(68)56-33(8)52(72)61(11)43(23-31(4)5)50(70)58-38(22-30(2)3)49(69)57-37/h13-17,19-21,26,29-33,37-40,43-44,46,65-66H,18,22-25,27-28H2,1-12H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,67)/b14-13+/t33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
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n/an/an/a 1.50E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 ...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540273
PNG
(CHEMBL4637575)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C54H77N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27,30-33,37-40,43-44,46,64-65H,17,21-24,26,28-29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32-,33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 500n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540274
PNG
(CHEMBL4641855)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C54H77N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27,30-33,37-40,43-44,46,64-65H,17,21-24,26,28-29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32-,33+,37+,38+,39+,40+,43+,44+,46-/m1/s1
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UniProtKB/SwissProt

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n/an/an/a 1.30E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540275
PNG
(CHEMBL4649631)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O |r|
Show InChI InChI=1S/C54H77N9O11/c1-13-15-19-38-47(66)59-41(28-36-29-62(54(9,10)14-2)42-20-17-16-18-37(36)42)53(72)61(12)44(24-32(5)6)50(69)58-40(26-35-21-22-46(65)43(27-35)63(73)74)48(67)55-34(8)52(71)60(11)45(25-33(7)30-64)51(70)57-39(23-31(3)4)49(68)56-38/h13-18,20-22,27,29,31-34,38-41,44-45,64-65H,2,19,23-26,28,30H2,1,3-12H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b15-13+/t33-,34-,38-,39-,40-,41-,44-,45-/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 1.10E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540276
PNG
(CHEMBL4643598)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O |r|
Show InChI InChI=1S/C54H78N8O8/c1-14-16-20-40-47(64)59-43(30-37-31-62(54(10,11)15-2)44-21-18-17-19-39(37)44)53(70)61(13)46(28-34(7)8)51(68)58-42(29-36-22-24-38(63)25-23-36)48(65)55-35(9)52(69)60(12)45(27-33(5)6)50(67)57-41(26-32(3)4)49(66)56-40/h14-19,21-25,31-35,40-43,45-46,63H,2,20,26-30H2,1,3-13H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,64)/b16-14+/t35-,40-,41-,42-,43-,45-,46-/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 5.70E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540277
PNG
(CHEMBL4649342)
Show SMILES COC(OC)C(C)C[C@@H]1N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC(=O)[C@H](C\C=C\C)NC(=O)[C@H](CC(C)C)NC1=O |r|
Show InChI InChI=1S/C56H81N9O13/c1-14-15-19-38-48(67)61-41(28-36-29-64(56(8,9)47-30-78-47)42-20-17-16-18-37(36)42)54(73)63(11)44(24-32(4)5)51(70)60-40(26-35-21-22-46(66)43(27-35)65(74)75)49(68)57-34(7)53(72)62(10)45(25-33(6)55(76-12)77-13)52(71)59-39(23-31(2)3)50(69)58-38/h14-18,20-22,27,29,31-34,38-41,44-45,47,55,66H,19,23-26,28,30H2,1-13H3,(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,67)/b15-14+/t33?,34-,38-,39-,40-,41-,44-,45-,47+/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 450n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540284
PNG
(CHEMBL4636448)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C53H75N9O11/c1-12-13-17-36-46(64)58-40(26-34-27-61(53(9,10)45-28-73-45)41-18-15-14-16-35(34)41)50(68)56-37(21-29(2)3)49(67)57-39(24-33-19-20-44(63)42(25-33)62(71)72)47(65)54-32(8)52(70)60(11)43(23-31(6)7)51(69)59-38(22-30(4)5)48(66)55-36/h12-16,18-20,25,27,29-32,36-40,43,45,63H,17,21-24,26,28H2,1-11H3,(H,54,65)(H,55,66)(H,56,68)(H,57,67)(H,58,64)(H,59,69)/b13-12+/t32-,36-,37-,38-,39-,40-,43-,45+/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 1.50E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540278
PNG
(CHEMBL4647204)
Show SMILES [H][C@@]12C[C@@H](C)[C@@H](O)N([C@@H](CC(C)C)C(=O)N[C@@H](C\C=C\C)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H](O)CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)c(c3)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N1C)C2=O |r|
Show InChI InChI=1S/C54H77N9O13/c1-12-13-17-36-46(67)58-38(26-34-27-61(54(8,9)45(66)28-64)39-18-15-14-16-35(34)39)52(73)59(10)41(21-29(2)3)48(69)57-37(24-33-19-20-44(65)40(25-33)63(75)76)47(68)55-32(7)51(72)60(11)43-23-31(6)50(71)62(53(43)74)42(22-30(4)5)49(70)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64-66,71H,17,21-24,26,28H2,1-11H3,(H,55,68)(H,56,70)(H,57,69)(H,58,67)/b13-12+/t31-,32+,36+,37+,38+,41+,42+,43+,45-,50-/m1/s1
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UniProtKB/SwissProt

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n/an/an/a 280n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540279
PNG
(CHEMBL4637113)
Show SMILES [H][C@@]12C[C@](C)(O)[C@@H](O)N([C@@H](CC(C)C)C(=O)N[C@@H](C\C=C\C)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H]3CO3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)c(c3)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N1C)C2=O |r|
Show InChI InChI=1S/C54H75N9O13/c1-12-13-17-35-45(65)58-37(25-33-27-61(53(7,8)44-28-76-44)38-18-15-14-16-34(33)38)50(70)59(10)40(21-29(2)3)47(67)57-36(23-32-19-20-43(64)39(24-32)63(74)75)46(66)55-31(6)49(69)60(11)42-26-54(9,73)52(72)62(51(42)71)41(22-30(4)5)48(68)56-35/h12-16,18-20,24,27,29-31,35-37,40-42,44,52,64,72-73H,17,21-23,25-26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,35-,36-,37-,40-,41-,42-,44+,52+,54-/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 50n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540280
PNG
(CHEMBL4648320)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)[C@H]2CO2)NC1=O |r|
Show InChI InChI=1S/C54H77N9O11/c1-13-14-18-37-47(65)59-40(27-35-28-62(54(9,10)46-29-74-46)41-19-16-15-17-36(35)41)53(71)61(12)44(24-32(6)7)51(69)58-39(25-34-20-21-45(64)42(26-34)63(72)73)48(66)55-33(8)52(70)60(11)43(23-31(4)5)50(68)57-38(22-30(2)3)49(67)56-37/h13-17,19-21,26,28,30-33,37-40,43-44,46,64H,18,22-25,27,29H2,1-12H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b14-13+/t33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 540n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540281
PNG
(CHEMBL4642233)
Show SMILES C\C=C\C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O |r|
Show InChI InChI=1S/C54H77N9O10/c1-14-16-20-38-47(65)59-41(29-36-30-62(54(10,11)15-2)42-21-18-17-19-37(36)42)53(71)61(13)45(26-33(7)8)51(69)58-40(27-35-22-23-46(64)43(28-35)63(72)73)48(66)55-34(9)52(70)60(12)44(25-32(5)6)50(68)57-39(24-31(3)4)49(67)56-38/h14-19,21-23,28,30-34,38-41,44-45,64H,2,20,24-27,29H2,1,3-13H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b16-14+/t34-,38-,39-,40-,41-,44-,45-/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 3.20E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1


(Mycobacterium tuberculosis)
BDBM50540282
PNG
(CHEMBL4638710)
Show SMILES [H][C@@]12CC(C)[C@@H](O)N([C@@H](CC(C)C)C(=O)N[C@@H](C\C=C\C)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H]3CO3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)c(c3)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N1C)C2=O |r|
Show InChI InChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31?,32-,36-,37-,38-,41-,42-,43-,45+,50+/m0/s1
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UniProtKB/SwissProt

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UniChem
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n/an/an/a 60n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by su...


J Nat Prod 83: 657-667 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01095
BindingDB Entry DOI: 10.7270/Q2959N3R
More data for this
Ligand-Target Pair
ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145]


(Mycobacterium tuberculosis)
BDBM213240
PNG
(Cyclomarin A1 (CymA1))
Show 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 |r|
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
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UniProtKB/SwissProt

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n/an/an/a 12n/an/an/a7.525



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