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PubMed code 23534930

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
DNA topoisomerase IB


(Leishmania donovani)
BDBM246595
PNG
(Camptothecin (CPT))
Show SMILES CC[C@@]1(O)C(=O)OCC2=CN3Cc4cc5ccccc5nc4C3C=C12
Show InChI InChI=1S/C20H18N2O3/c1-2-20(24)15-8-17-18-13(7-12-5-3-4-6-16(12)21-18)9-22(17)10-14(15)11-25-19(20)23/h3-8,10,17,24H,2,9,11H2,1H3/t17?,20-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+3n/an/an/an/a7.5n/a



Karunya University



Assay Description
In the preincubation assay, CPT concentrations were 50 and 100 μM, whereas various concentrations of compounds were 25, 50 and 100 μM. LdTOP1LS...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246595
PNG
(Camptothecin (CPT))
Show SMILES CC[C@@]1(O)C(=O)OCC2=CN3Cc4cc5ccccc5nc4C3C=C12
Show InChI InChI=1S/C20H18N2O3/c1-2-20(24)15-8-17-18-13(7-12-5-3-4-6-16(12)21-18)9-22(17)10-14(15)11-25-19(20)23/h3-8,10,17,24H,2,9,11H2,1H3/t17?,20-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.20E+3n/an/an/an/a7.5n/a



Karunya University



Assay Description
In simultaneous relaxation assay, CPT concentrations were 50 and 100 μM, whereas concentration of compounds were 50, 100 and 200 μM. Relaxation...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246594
PNG
(Bi-lawsone analog, 3d)
Show SMILES OC1=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(O)cc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C27H16O7/c28-14-11-9-13(10-12-14)19(20-22(29)15-5-1-3-7-17(15)24(31)26(20)33)21-23(30)16-6-2-4-8-18(16)25(32)27(21)34/h1-12,19,28,33-34H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In the preincubation assay, CPT concentrations were 50 and 100 μM, whereas various concentrations of compounds were 25, 50 and 100 μM. LdTOP1LS...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246593
PNG
(Bi-lawsone analog, 3c)
Show SMILES COc1cc(ccc1O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C28H18O8/c1-36-19-12-13(10-11-18(19)29)20(21-23(30)14-6-2-4-8-16(14)25(32)27(21)34)22-24(31)15-7-3-5-9-17(15)26(33)28(22)35/h2-12,20,29,34-35H,1H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In the preincubation assay, CPT concentrations were 50 and 100 μM, whereas various concentrations of compounds were 25, 50 and 100 μM. LdTOP1LS...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246591
PNG
(Bi-lawsone analog, 3a)
Show SMILES OC1=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C27H16O6/c28-22-15-10-4-6-12-17(15)24(30)26(32)20(22)19(14-8-2-1-3-9-14)21-23(29)16-11-5-7-13-18(16)25(31)27(21)33/h1-13,19,32-33H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In the preincubation assay, CPT concentrations were 50 and 100 μM, whereas various concentrations of compounds were 25, 50 and 100 μM. LdTOP1LS...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246592
PNG
(Bi-lawsone analog, 3b)
Show SMILES CN(C)c1ccc(cc1)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C29H21NO6/c1-30(2)16-13-11-15(12-14-16)21(22-24(31)17-7-3-5-9-19(17)26(33)28(22)35)23-25(32)18-8-4-6-10-20(18)27(34)29(23)36/h3-14,21,35-36H,1-2H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In the preincubation assay, CPT concentrations were 50 and 100 μM, whereas various concentrations of compounds were 25, 50 and 100 μM. LdTOP1LS...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246592
PNG
(Bi-lawsone analog, 3b)
Show SMILES CN(C)c1ccc(cc1)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C29H21NO6/c1-30(2)16-13-11-15(12-14-16)21(22-24(31)17-7-3-5-9-19(17)26(33)28(22)35)23-25(32)18-8-4-6-10-20(18)27(34)29(23)36/h3-14,21,35-36H,1-2H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.75E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In simultaneous relaxation assay, CPT concentrations were 50 and 100 μM, whereas concentration of compounds were 50, 100 and 200 μM. Relaxation...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246591
PNG
(Bi-lawsone analog, 3a)
Show SMILES OC1=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C27H16O6/c28-22-15-10-4-6-12-17(15)24(30)26(32)20(22)19(14-8-2-1-3-9-14)21-23(29)16-11-5-7-13-18(16)25(31)27(21)33/h1-13,19,32-33H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.10E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In simultaneous relaxation assay, CPT concentrations were 50 and 100 μM, whereas concentration of compounds were 50, 100 and 200 μM. Relaxation...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246594
PNG
(Bi-lawsone analog, 3d)
Show SMILES OC1=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(O)cc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C27H16O7/c28-14-11-9-13(10-12-14)19(20-22(29)15-5-1-3-7-17(15)24(31)26(20)33)21-23(30)16-6-2-4-8-18(16)25(32)27(21)34/h1-12,19,28,33-34H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.00E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In simultaneous relaxation assay, CPT concentrations were 50 and 100 μM, whereas concentration of compounds were 50, 100 and 200 μM. Relaxation...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
DNA topoisomerase IB


(Leishmania donovani)
BDBM246593
PNG
(Bi-lawsone analog, 3c)
Show SMILES COc1cc(ccc1O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C28H18O8/c1-36-19-12-13(10-11-18(19)29)20(21-23(30)14-6-2-4-8-16(14)25(32)27(21)34)22-24(31)15-7-3-5-9-17(15)26(33)28(22)35/h2-12,20,29,34-35H,1H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.40E+4n/an/an/an/a7.5n/a



Karunya University



Assay Description
In simultaneous relaxation assay, CPT concentrations were 50 and 100 μM, whereas concentration of compounds were 50, 100 and 200 μM. Relaxation...


J Enzyme Inhib Med Chem 29: 185-9 (2014)


Article DOI: 10.3109/14756366.2013.765413
BindingDB Entry DOI: 10.7270/Q2CJ8CDH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%