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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'reynolds' and Initial = 'rc'   
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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium avium)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 190n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 620n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 2.73E+3n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359406
PNG
(CHEMBL1926717)
Show SMILES CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccco3)c(nc2n1)-c1ccco1
Show InChI InChI=1S/C26H32N6O4/c1-4-32(5-2)14-8-7-13-27-18-17-21(29-26(33)34-6-3)28-25-22(18)30-23(19-11-9-15-35-19)24(31-25)20-12-10-16-36-20/h9-12,15-17H,4-8,13-14H2,1-3H3,(H2,27,28,29,31,33)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359412
PNG
(CHEMBL1926724)
Show SMILES CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3ccco3)c(nc12)-c1ccco1
Show InChI InChI=1S/C24H30N6O2/c1-4-30(5-2)12-6-9-16(3)26-17-15-20(25)27-24-21(17)28-22(18-10-7-13-31-18)23(29-24)19-11-8-14-32-19/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H3,25,26,27,29)
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n/an/a 1.86E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359407
PNG
(CHEMBL1926719)
Show SMILES CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3cccs3)c(nc2n1)-c1cccs1
Show InChI InChI=1S/C24H28N6O2S2/c1-4-30(5-2)12-11-25-16-15-19(27-24(31)32-6-3)26-23-20(16)28-21(17-9-7-13-33-17)22(29-23)18-10-8-14-34-18/h7-10,13-15H,4-6,11-12H2,1-3H3,(H2,25,26,27,29,31)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359400
PNG
(CHEMBL1929425)
Show SMILES CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccco3)c(nc2n1)-c1ccco1
Show InChI InChI=1S/C27H34N6O4/c1-5-33(6-2)14-8-11-18(4)28-19-17-22(30-27(34)35-7-3)29-26-23(19)31-24(20-12-9-15-36-20)25(32-26)21-13-10-16-37-21/h9-10,12-13,15-18H,5-8,11,14H2,1-4H3,(H2,28,29,30,32,34)
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n/an/a 2.68E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359410
PNG
(CHEMBL1926722)
Show SMILES CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3cccs3)c(nc2n1)-c1cccs1
Show InChI InChI=1S/C22H24N6O2S2/c1-4-30-22(29)25-17-13-14(23-9-10-28(2)3)18-21(24-17)27-20(16-8-6-12-32-16)19(26-18)15-7-5-11-31-15/h5-8,11-13H,4,9-10H2,1-3H3,(H2,23,24,25,27,29)
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n/an/a 2.73E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359413
PNG
(CHEMBL1926725)
Show SMILES CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3cccs3)c(nc12)-c1cccs1
Show InChI InChI=1S/C24H30N6S2/c1-4-30(5-2)12-6-9-16(3)26-17-15-20(25)27-24-21(17)28-22(18-10-7-13-31-18)23(29-24)19-11-8-14-32-19/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H3,25,26,27,29)
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n/an/a 2.95E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359411
PNG
(CHEMBL1926723)
Show SMILES CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccco3)c(nc2n1)-c1ccco1
Show InChI InChI=1S/C22H24N6O4/c1-4-30-22(29)25-17-13-14(23-9-10-28(2)3)18-21(24-17)27-20(16-8-6-12-32-16)19(26-18)15-7-5-11-31-15/h5-8,11-13H,4,9-10H2,1-3H3,(H2,23,24,25,27,29)
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n/an/a 3.41E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359398
PNG
(CHEMBL110168)
Show SMILES CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C31H38N6O2/c1-5-37(6-2)20-14-15-22(4)32-25-21-26(34-31(38)39-7-3)33-30-29(25)35-27(23-16-10-8-11-17-23)28(36-30)24-18-12-9-13-19-24/h8-13,16-19,21-22H,5-7,14-15,20H2,1-4H3,(H2,32,33,34,36,38)
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n/an/a 3.42E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359401
PNG
(CHEMBL1929426)
Show SMILES CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3cccs3)c(nc2n1)-c1cccs1
Show InChI InChI=1S/C27H34N6O2S2/c1-5-33(6-2)14-8-11-18(4)28-19-17-22(30-27(34)35-7-3)29-26-23(19)31-24(20-12-9-15-36-20)25(32-26)21-13-10-16-37-21/h9-10,12-13,15-18H,5-8,11,14H2,1-4H3,(H2,28,29,30,32,34)
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n/an/a 3.43E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359408
PNG
(CHEMBL1926720)
Show SMILES CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3ccco3)c(nc2n1)-c1ccco1
Show InChI InChI=1S/C24H28N6O4/c1-4-30(5-2)12-11-25-16-15-19(27-24(31)32-6-3)26-23-20(16)28-21(17-9-7-13-33-17)22(29-23)18-10-8-14-34-18/h7-10,13-15H,4-6,11-12H2,1-3H3,(H2,25,26,27,29,31)
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n/an/a 3.48E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359399
PNG
(CHEMBL106808)
Show SMILES CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C30H37N7O2/c1-5-37(6-2)20-14-15-21(4)31-27-26-28(35-29(34-27)36-30(38)39-7-3)33-25(23-18-12-9-13-19-23)24(32-26)22-16-10-8-11-17-22/h8-13,16-19,21H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,36,38)
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n/an/a 3.81E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359402
PNG
(CHEMBL1929427)
Show SMILES CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccn3)c(nc2n1)-c1ccccn1
Show InChI InChI=1S/C29H36N8O2/c1-5-37(6-2)18-12-13-20(4)32-23-19-24(34-29(38)39-7-3)33-28-27(23)35-25(21-14-8-10-16-30-21)26(36-28)22-15-9-11-17-31-22/h8-11,14-17,19-20H,5-7,12-13,18H2,1-4H3,(H2,32,33,34,36,38)
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n/an/a 4.57E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359414
PNG
(CHEMBL1926726)
Show SMILES CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2N=C(C(Sc2n1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H38N6O2S/c1-5-36(6-2)20-14-15-21(4)31-27-25-28(34-29(33-27)35-30(37)38-7-3)39-26(23-18-12-9-13-19-23)24(32-25)22-16-10-8-11-17-22/h8-13,16-19,21,26H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,37)
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n/an/a 4.60E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359415
PNG
(CHEMBL1926727)
Show SMILES CCOC(=O)Nc1nc(NCCCCN(CC)CC)c2N=C(C(Sc2n1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H36N6O2S/c1-4-35(5-2)20-14-13-19-30-26-24-27(33-28(32-26)34-29(36)37-6-3)38-25(22-17-11-8-12-18-22)23(31-24)21-15-9-7-10-16-21/h7-12,15-18,25H,4-6,13-14,19-20H2,1-3H3,(H2,30,32,33,34,36)
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n/an/a 4.62E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359405
PNG
(CHEMBL457349)
Show SMILES CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C30H36N6O2/c1-4-36(5-2)20-14-13-19-31-24-21-25(33-30(37)38-6-3)32-29-28(24)34-26(22-15-9-7-10-16-22)27(35-29)23-17-11-8-12-18-23/h7-12,15-18,21H,4-6,13-14,19-20H2,1-3H3,(H2,31,32,33,35,37)
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n/an/a 5.20E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359409
PNG
(CHEMBL1926721)
Show SMILES CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C26H28N6O2/c1-4-34-26(33)29-21-17-20(27-15-16-32(2)3)24-25(28-21)31-23(19-13-9-6-10-14-19)22(30-24)18-11-7-5-8-12-18/h5-14,17H,4,15-16H2,1-3H3,(H2,27,28,29,31,33)
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n/an/a 5.46E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359404
PNG
(CHEMBL1926715)
Show SMILES CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(CC)c(CC)nc2n1
Show InChI InChI=1S/C23H38N6O2/c1-7-17-18(8-2)26-22-21(25-17)19(15-20(27-22)28-23(30)31-11-5)24-16(6)13-12-14-29(9-3)10-4/h15-16H,7-14H2,1-6H3,(H2,24,26,27,28,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Cell division protein FtsZ


(Mycobacterium tuberculosis)
BDBM50359403
PNG
(CHEMBL1926714)
Show SMILES CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(C)c(C)nc2n1
Show InChI InChI=1S/C21H34N6O2/c1-7-27(8-2)12-10-11-14(4)22-17-13-18(26-21(28)29-9-3)25-20-19(17)23-15(5)16(6)24-20/h13-14H,7-12H2,1-6H3,(H2,22,24,25,26,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay


Bioorg Med Chem 19: 7120-8 (2011)


Article DOI: 10.1016/j.bmc.2011.09.062
BindingDB Entry DOI: 10.7270/Q2VX0GZ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arabinosyltransferase A


(Mycobacterium tuberculosis)
BDBM50215416
PNG
((2R,3S,4S,5R)-2-((bis(cyclohexylmethyl)amino)methy...)
Show SMILES O[C@H]1[C@H](O)[C@@H](CN(CC2CCCCC2)CC2CCCCC2)O[C@@H]1CO[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C39H70N2O7/c42-35-32(25-40(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29)47-34(37(35)44)27-46-39-38(45)36(43)33(48-39)26-41(23-30-17-9-3-10-18-30)24-31-19-11-4-12-20-31/h28-39,42-45H,1-27H2/t32-,33-,34-,35-,36-,37-,38+,39+/m1/s1
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n/an/a 2.80E+6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis arabinosyl transferase assessed as [14C]arabinofuranose incorporation


Bioorg Med Chem Lett 17: 4527-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.099
BindingDB Entry DOI: 10.7270/Q26T0MBP
More data for this
Ligand-Target Pair
Arabinosyltransferase A


(Mycobacterium tuberculosis)
BDBM50215418
PNG
((2R,3S,4S,5R)-2-((bis(cyclohexylmethyl)amino)methy...)
Show SMILES O[C@H]1[C@H](O)[C@@H](CN(CC2CCCCC2)CC2CCCCC2)O[C@@H]1CC[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C40H72N2O6/c43-37-33(47-35(39(37)45)27-41(23-29-13-5-1-6-14-29)24-30-15-7-2-8-16-30)21-22-34-38(44)40(46)36(48-34)28-42(25-31-17-9-3-10-18-31)26-32-19-11-4-12-20-32/h29-40,43-46H,1-28H2/t33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
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n/an/a 3.44E+6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis arabinosyl transferase assessed as [14C]arabinofuranose incorporation


Bioorg Med Chem Lett 17: 4527-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.099
BindingDB Entry DOI: 10.7270/Q26T0MBP
More data for this
Ligand-Target Pair
Arabinosyltransferase A


(Mycobacterium tuberculosis)
BDBM50215417
PNG
((2R,3S,4S,5R)-2-((bis(cyclohexylmethyl)amino)methy...)
Show SMILES O[C@H]1[C@H](O)[C@H](O[C@@H]1CN(CC1CCCCC1)CC1CCCCC1)\C=C\[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C40H70N2O6/c43-37-33(47-35(39(37)45)27-41(23-29-13-5-1-6-14-29)24-30-15-7-2-8-16-30)21-22-34-38(44)40(46)36(48-34)28-42(25-31-17-9-3-10-18-31)26-32-19-11-4-12-20-32/h21-22,29-40,43-46H,1-20,23-28H2/b22-21+/t33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
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n/an/a 4.15E+6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis arabinosyl transferase assessed as [14C]arabinofuranose incorporation


Bioorg Med Chem Lett 17: 4527-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.099
BindingDB Entry DOI: 10.7270/Q26T0MBP
More data for this
Ligand-Target Pair