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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-YFGGFIQHNA-N

Data: 9 Kd  9 ITC

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 213240   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Caseinolytic protein C1 (ClpC1)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
Caseinolytic protein C1 (ClpC1 NTD-D1)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD F2A)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD E89Q)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD E89A)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD F2Y)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD F80Y)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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
Caseinolytic protein C1 (ClpC1 NTD F80A)


(Mycobacterium tuberculosis)
BDBM213240
PNG
(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=1/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-/s2
PDB

GoogleScholar
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

Activity Spreadsheet -- ITC Data from BindingDB

Found 9 hits for monomerid = 213240
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Caseinolytic protein C1 (ClpC1)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-10.6-0.855-9.717.757.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-10.8-1.28-9.497.907.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD-D1)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-10.5-1.35-9.167.717.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD F2A)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-7.37-0.356-7.015.407.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD F80A)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-7.75-1.71-6.045.697.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD E89A)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-9.44-0.855-8.596.937.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD F2Y)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-8.32-2.07-6.266.117.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD F80Y)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-9.43-1.57-7.876.927.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)

Caseinolytic protein C1 (ClpC1 NTD E89Q)

(Mycobacterium tuberculosis)
BDBM213240
JPEG
(Cyclomarin A1 (CymA1))
GoogleScholar
PDB
PC cid
PC sid
-9.850.783-10.67.227.525



Novartis Institute for Tropical Diseases





J Biol Chem 288: 30883-91 (2013)