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Articleid 3899

Compile data set for download or QSAR
Found 6 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 ligase A


(Mycobacterium tuberculosis)		BDBM22982
PNG
(Glycosyl Ureides, 3b | ethyl 3-[(3aS,6R,6aS)-6-(be...)
Show SMILES CCOC(=O)CC(NC(=S)NC(=O)c1ccccc1)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 |r|
Show InChI InChI=1S/C27H32N2O7S/c1-4-32-20(30)15-19(28-26(37)29-24(31)18-13-9-6-10-14-18)21-22(33-16-17-11-7-5-8-12-17)23-25(34-21)36-27(2,3)35-23/h5-14,19,21-23,25H,4,15-16H2,1-3H3,(H2,28,29,31,37)/t19?,21?,22-,23+,25+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Central Drug Research Institute



Assay Description
All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)

Medicinal Chemistry Research 17: 189-198 (2008)


BindingDB Entry DOI: 10.7270/Q2PG1QB6
More data for this
Ligand-Target Pair
DNA ligase A


(Mycobacterium tuberculosis)		BDBM22981
PNG
(Glycosyl Ureides, 3a | ethyl 3-[(3aS,6R,6aS)-6-(be...)
Show SMILES CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1
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Similars
n/an/a 9.65E+3n/an/an/an/an/an/a



Central Drug Research Institute



Assay Description
All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)

Medicinal Chemistry Research 17: 189-198 (2008)


BindingDB Entry DOI: 10.7270/Q2PG1QB6
More data for this
Ligand-Target Pair
DNA ligase A


(Mycobacterium tuberculosis)		BDBM22986
PNG
(18-[6-(piperidin-1-yl)hexyl]-8-thia-18-azatetracyc...)
Show SMILES C(CCCn1c-2c(CCSc3ccccc-23)c2ccccc12)CCN1CCCCC1
Show InChI InChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2
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n/an/a 1.35E+4n/an/an/an/an/an/a



Central Drug Research Institute



Assay Description
All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)

Medicinal Chemistry Research 17: 189-198 (2008)


BindingDB Entry DOI: 10.7270/Q2PG1QB6
More data for this
Ligand-Target Pair
DNA ligase A


(Mycobacterium tuberculosis)		BDBM93107
PNG
(Arylamino compound, 1)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2CC(Cl)C=Cc12 |c:19|
Show InChI InChI=1S/C18H28ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)
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n/an/a 4.60E+4n/an/an/an/an/an/a



Central Drug Research Institute



Assay Description
All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)

Medicinal Chemistry Research 17: 189-198 (2008)


BindingDB Entry DOI: 10.7270/Q2PG1QB6
More data for this
Ligand-Target Pair
DNA ligase A


(Mycobacterium tuberculosis)		BDBM50487370
PNG
(CHEMBL2259939)
Show SMILES CC1(C)O[C@H]2OC([C@@H](CCO)NCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 |r|
Show InChI InChI=1S/C37H54N2O10/c1-36(2)46-32-30(42-22-24-12-7-5-8-13-24)28(44-34(32)48-36)26(16-20-40)38-18-11-19-39-27(17-21-41)29-31(43-23-25-14-9-6-10-15-25)33-35(45-29)49-37(3,4)47-33/h5-10,12-15,26-35,38-41H,11,16-23H2,1-4H3/t26-,27+,28?,29?,30-,31-,32+,33+,34+,35+/m0/s1
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n/an/a 4.62E+4n/an/an/an/an/an/a



Central Drug Research Institute



Assay Description
All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)

Medicinal Chemistry Research 17: 189-198 (2008)


BindingDB Entry DOI: 10.7270/Q2PG1QB6
More data for this
Ligand-Target Pair
DNA ligase A


(Mycobacterium tuberculosis)		BDBM93108
PNG
(Glycosylamine, 4)
Show SMILES CC1(C)O[C@H]2OC(C(CCO)NCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 |r|
Show InChI InChI=1S/C37H54N2O10/c1-36(2)46-32-30(42-22-24-12-7-5-8-13-24)28(44-34(32)48-36)26(16-20-40)38-18-11-19-39-27(17-21-41)29-31(43-23-25-14-9-6-10-15-25)33-35(45-29)49-37(3,4)47-33/h5-10,12-15,26-35,38-41H,11,16-23H2,1-4H3/t26-,27?,28?,29?,30-,31-,32+,33+,34+,35+/m0/s1
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n/an/a 4.62E+4n/an/an/an/an/an/a



Central Drug Research Institute



Assay Description
All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)

Medicinal Chemistry Research 17: 189-198 (2008)


BindingDB Entry DOI: 10.7270/Q2PG1QB6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%