Found 67 hits with Last Name = 'narasimhan' and Initial = 'k' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204623
(CHEMBL223747 | [2-(hydroxymethyl)-4-(methylethylid...)Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-c2ccc(cc2)C#Cc2ccc(cc2)C#C)[#8]-[#6]-1=O Show InChI InChI=1S/C26H22O5/c1-4-19-5-7-20(8-6-19)9-10-21-11-13-22(14-12-21)24(28)30-17-26(16-27)15-23(18(2)3)25(29)31-26/h1,5-8,11-14,27H,15-17H2,2-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204626
((2-(hydroxymethyl)-5-oxo-4-(propan-2-ylidene)-tetr...)Show SMILES [#6]-[#8]-c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)-[#6](=O)-[#8]-[#6]C1([#6]-[#8])[#6]\[#6](=[#6](/[#6])-[#6])-[#6](=O)-[#8]1 Show InChI InChI=1S/C33H28O6/c1-23(2)30-20-33(21-34,39-32(30)36)22-38-31(35)28-16-12-26(13-17-28)10-8-24-4-6-25(7-5-24)9-11-27-14-18-29(37-3)19-15-27/h4-7,12-19,34H,20-22H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204628
(CHEMBL223570 | [2-(hydroxymethyl)-4-(methylethylid...)Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-c2ccc(cc2)C#Cc2ccc(cc2)C#Cc2ccc(cc2)C#C)[#8]-[#6]-1=O Show InChI InChI=1S/C34H26O5/c1-4-25-5-7-26(8-6-25)9-10-27-11-13-28(14-12-27)15-16-29-17-19-30(20-18-29)32(36)38-23-34(22-35)21-31(24(2)3)33(37)39-34/h1,5-8,11-14,17-20,35H,21-23H2,2-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204629
(CHEMBL221289 | methyl 2-{4-[2-(4-{2-[4-({[2-(hydro...)Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#8]-c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)-[#6](=O)-[#8]-[#6]C1([#6]-[#8])[#6]\[#6](=[#6](/[#6])-[#6])-[#6](=O)-[#8]1 Show InChI InChI=1S/C35H30O8/c1-24(2)31-20-35(22-36,43-34(31)39)23-42-33(38)29-16-12-27(13-17-29)10-8-25-4-6-26(7-5-25)9-11-28-14-18-30(19-15-28)41-21-32(37)40-3/h4-7,12-19,36H,20-23H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204630
(CHEMBL413585 | [2-(hydroxymethyl)-4-(methylethylid...)Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#8]-[#6]C1([#6]-[#8])[#6]\[#6](=[#6](/[#6])-[#6])-[#6](=O)-[#8]1 Show InChI InChI=1S/C19H32O5/c1-4-5-6-7-8-9-10-11-17(21)23-14-19(13-20)12-16(15(2)3)18(22)24-19/h20H,4-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50370871
(CHEMBL1162941)Show SMILES [#6]\[#6](-[#6])=[#6]-1\[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-c2ccc(cc2)C#Cc2ccc(cc2)C#Cc2ccc(-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6](=O)-[#7](-[#6]-[#6](=O)-[#8]C([#6])([#6])[#6])-[#6]-[#6](=O)-[#8]C([#6])([#6])[#6])cc2)[#8]-[#6]-1=O Show InChI InChI=1S/C51H59NO14/c1-36(2)43-31-51(34-53,66-47(43)57)35-63-46(56)41-21-17-39(18-22-41)15-13-37-9-11-38(12-10-37)14-16-40-19-23-42(24-20-40)61-29-27-59-25-26-60-28-30-62-48(58)52(32-44(54)64-49(3,4)5)33-45(55)65-50(6,7)8/h9-12,17-24,53H,25-35H2,1-8H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204625
(CHEMBL220962 | methyl 16-{4-[2-(4-{2-[4-({[2-(Hydr...)Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)-[#6](=O)-[#8]-[#6]C1([#6]-[#8])[#6]\[#6](=[#6](/[#6])-[#6])-[#6](=O)-[#8]1 Show InChI InChI=1S/C49H58O8/c1-38(2)45-35-49(36-50,57-48(45)53)37-56-47(52)43-30-26-41(27-31-43)24-22-39-18-20-40(21-19-39)23-25-42-28-32-44(33-29-42)55-34-16-14-12-10-8-6-4-5-7-9-11-13-15-17-46(51)54-3/h18-21,26-33,50H,4-17,34-37H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204624
(CHEMBL220099 | tert-butyl 2-({[(tert-Butyl)oxycarb...)Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-c2ccc(cc2)C#Cc2ccc(cc2)C#Cc2ccc(-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7](-[#6]-[#6](=O)-[#8]C([#6])([#6])[#6])-[#6]-[#6](=O)-[#8]C([#6])([#6])[#6])cc2)[#8]-[#6]-1=O Show InChI InChI=1S/C50H59NO12/c1-36(2)43-31-50(34-52,63-47(43)56)35-60-46(55)41-21-17-39(18-22-41)15-13-37-9-11-38(12-10-37)14-16-40-19-23-42(24-20-40)59-30-29-58-28-27-57-26-25-51(32-44(53)61-48(3,4)5)33-45(54)62-49(6,7)8/h9-12,17-24,52H,25-35H2,1-8H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 111 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204622
(CHEMBL221290 | methyl 2-[4-(2-{4-[2-(4-{2-[4-({[2-...)Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#8]-c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)-[#6](=O)-[#8]-[#6]C1([#6]-[#8])[#6]\[#6](=[#6](/[#6])-[#6])-[#6](=O)-[#8]1 Show InChI InChI=1S/C43H34O8/c1-30(2)39-26-43(28-44,51-42(39)47)29-50-41(46)37-22-18-35(19-23-37)16-14-33-10-6-31(7-11-33)4-5-32-8-12-34(13-9-32)15-17-36-20-24-38(25-21-36)49-27-40(45)48-3/h6-13,18-25,44H,26-29H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 127 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
Protein kinase C alpha type
(Homo sapiens (Human)) | BDBM50204627
(2-(N-(carboxymethyl){2-[2-(2-{4-[2-(4-{2-[4-({[2-(...)Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-c2ccc(cc2)C#Cc2ccc(cc2)C#Cc2ccc(-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6](=O)-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)cc2)[#8]-[#6]-1=O Show InChI InChI=1S/C43H43NO14/c1-30(2)37-25-43(28-45,58-41(37)51)29-57-40(50)35-15-11-33(12-16-35)9-7-31-3-5-32(6-4-31)8-10-34-13-17-36(18-14-34)55-23-21-53-19-20-54-22-24-56-42(52)44(26-38(46)47)27-39(48)49/h3-6,11-18,45H,19-29H2,1-2H3,(H,46,47)(H,48,49) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.39E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute-Frederick
Curated by ChEMBL
| Assay Description
Displacement of [3H]PDBu from PKCalpha |
J Med Chem 50: 962-78 (2007)
Article DOI: 10.1021/jm061289j
BindingDB Entry DOI: 10.7270/Q22R3SGR |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447299
(CHEMBL3114208)Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C21H27N5O4S/c1-6-22-20(29)24-21-23-16-11-15(18(28)26(12(2)3)19(16)31-21)14-9-13(4)25(7-8-30-5)17(27)10-14/h9-12H,6-8H2,1-5H3,(H2,22,23,24,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447303
(CHEMBL3114202)Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(c3)C#N)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H18N6O2S/c1-4-21-17(26)23-18-22-14-6-13(12-5-11(7-19)8-20-9-12)15(25)24(10(2)3)16(14)27-18/h5-6,8-10H,4H2,1-3H3,(H2,21,22,23,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447300
(CHEMBL3114207)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C20H25N5O4S/c1-5-21-19(28)23-20-22-15-11-14(17(27)25(12(2)3)18(15)30-20)13-6-7-24(8-9-29-4)16(26)10-13/h6-7,10-12H,5,8-9H2,1-4H3,(H2,21,22,23,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447301
(CHEMBL3114206)Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C20H25N5O3S/c1-6-21-19(28)23-20-22-15-10-14(17(27)25(11(3)4)18(15)29-20)13-8-12(5)24(7-2)16(26)9-13/h8-11H,6-7H2,1-5H3,(H2,21,22,23,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447305
(CHEMBL3114200)Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H21N5O3S/c1-5-20-17(25)22-18-21-14-7-13(11-6-12(26-4)9-19-8-11)15(24)23(10(2)3)16(14)27-18/h6-10H,5H2,1-4H3,(H2,20,21,22,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447297
(CHEMBL3114210)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn4ncnc4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)23-18-22-13-8-12(15(26)25(10(2)3)16(13)28-18)11-5-6-24-14(7-11)20-9-21-24/h5-10H,4H2,1-3H3,(H2,19,22,23,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447307
(CHEMBL3114198)Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C17H18FN5O2S/c1-4-20-16(25)22-17-21-13-6-12(10-5-11(18)8-19-7-10)14(24)23(9(2)3)15(13)26-17/h5-9H,4H2,1-3H3,(H2,20,21,22,25) | PDB
MMDB
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B.MOAD
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447296
(CHEMBL3114191)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc4ncnn4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)23-18-22-13-7-12(15(26)25(10(2)3)16(13)28-18)11-5-6-14-20-9-21-24(14)8-11/h5-10H,4H2,1-3H3,(H2,19,22,23,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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UniChem
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| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447311
(CHEMBL3114223)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCOCC3)c2s1 Show InChI InChI=1S/C20H23N5O3S/c1-2-22-19(27)24-20-23-16-10-15(14-4-3-7-21-11-14)17(26)25(18(16)29-20)12-13-5-8-28-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9,12H2,1H3,(H2,22,23,24,27) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447304
(CHEMBL3114201)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(nc3)C#N)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H18N6O2S/c1-4-20-17(26)23-18-22-14-7-13(11-5-6-12(8-19)21-9-11)15(25)24(10(2)3)16(14)27-18/h5-7,9-10H,4H2,1-3H3,(H2,20,22,23,26) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447294
(CHEMBL3114193)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc4cnnn4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)22-18-21-14-7-13(15(26)25(10(2)3)16(14)28-18)11-5-6-12-8-20-23-24(12)9-11/h5-10H,4H2,1-3H3,(H2,19,21,22,27) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447295
(CHEMBL3114192)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc4nnnn4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C17H18N8O2S/c1-4-18-16(27)20-17-19-12-7-11(14(26)25(9(2)3)15(12)28-17)10-5-6-13-21-22-23-24(13)8-10/h5-9H,4H2,1-3H3,(H2,18,19,20,27) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447312
(CHEMBL3114222)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCCCC3)c2s1 Show InChI InChI=1S/C21H25N5O2S/c1-2-23-20(28)25-21-24-17-11-16(15-9-6-10-22-12-15)18(27)26(19(17)29-21)13-14-7-4-3-5-8-14/h6,9-12,14H,2-5,7-8,13H2,1H3,(H2,23,24,25,28) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447302
(CHEMBL3114204)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(nc3)-c3nnnn3C)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C19H21N9O2S/c1-5-20-18(30)23-19-22-14-8-12(16(29)28(10(2)3)17(14)31-19)11-6-7-13(21-9-11)15-24-25-26-27(15)4/h6-10H,5H2,1-4H3,(H2,20,22,23,30) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447322
(CHEMBL3114212)Show InChI InChI=1S/C14H14N6O2S/c1-3-17-13(21)20-14-18-10-4-9(8-5-15-7-16-6-8)11(22-2)19-12(10)23-14/h4-7H,3H2,1-2H3,(H2,17,18,20,21) | PDB
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UniChem
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447308
(CHEMBL3114197)Show SMILES CCNC(=O)Nc1nc2cc(-c3cncnc3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C16H18N6O2S/c1-4-19-15(24)21-16-20-12-5-11(10-6-17-8-18-7-10)13(23)22(9(2)3)14(12)25-16/h5-9H,4H2,1-3H3,(H2,19,20,21,24) | PDB
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UniChem
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447306
(CHEMBL3114199)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(OC)nc3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H21N5O3S/c1-5-19-17(25)22-18-21-13-8-12(11-6-7-14(26-4)20-9-11)15(24)23(10(2)3)16(13)27-18/h6-10H,5H2,1-4H3,(H2,19,21,22,25) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447315
(CHEMBL3114219)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(C)C)c2s1 Show InChI InChI=1S/C18H21N5O2S/c1-4-20-17(25)22-18-21-14-8-13(12-6-5-7-19-9-12)15(24)23(10-11(2)3)16(14)26-18/h5-9,11H,4,10H2,1-3H3,(H2,20,21,22,25) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447319
(CHEMBL3114215)Show InChI InChI=1S/C16H17N5O2S/c1-3-18-15(23)20-16-19-12-8-11(10-6-5-7-17-9-10)13(22)21(4-2)14(12)24-16/h5-9H,3-4H2,1-2H3,(H2,18,19,20,23) | PDB
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UniChem
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447318
(CHEMBL3114216)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C17H19N5O2S/c1-4-19-16(24)21-17-20-13-8-12(11-6-5-7-18-9-11)14(23)22(10(2)3)15(13)25-17/h5-10H,4H2,1-3H3,(H2,19,20,21,24) | PDB
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UniChem
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447313
(CHEMBL3114221)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1 Show InChI InChI=1S/C19H23N5O2S/c1-4-21-18(26)23-19-22-15-10-14(13-6-5-8-20-11-13)16(25)24(17(15)27-19)9-7-12(2)3/h5-6,8,10-12H,4,7,9H2,1-3H3,(H2,21,22,23,26) | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447316
(CHEMBL3114218)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(F)F)c2s1 Show InChI InChI=1S/C16H15F2N5O2S/c1-2-20-15(25)22-16-21-11-6-10(9-4-3-5-19-7-9)13(24)23(8-12(17)18)14(11)26-16/h3-7,12H,2,8H2,1H3,(H2,20,21,22,25) | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447317
(CHEMBL3114217)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CC3)c2s1 Show InChI InChI=1S/C18H19N5O2S/c1-2-20-17(25)22-18-21-14-8-13(12-4-3-7-19-9-12)15(24)23(16(14)26-18)10-11-5-6-11/h3-4,7-9,11H,2,5-6,10H2,1H3,(H2,20,21,22,25) | PDB
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PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447314
(CHEMBL3114220)Show SMILES CC(C)CCn1c2sc(NC(=O)NCC=C)nc2cc(-c2cccnc2)c1=O Show InChI InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27) | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188493
(Triazole 1e)Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1 Show InChI InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37) | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447321
(CHEMBL3114213)Show InChI InChI=1S/C13H12N6O2S/c1-2-16-12(21)19-13-17-9-3-8(7-4-14-6-15-5-7)10(20)18-11(9)22-13/h3-6H,2H2,1H3,(H,18,20)(H2,16,17,19,21) | PDB
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| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188489
(Triazole 1a)Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1C Show InChI InChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30) | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447309
(CHEMBL3114196)Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(N)=O)c2s1 Show InChI InChI=1S/C17H18N6O3S/c1-3-20-16(26)22-17-21-12-7-11(10-5-4-6-19-8-10)14(25)23(15(12)27-17)9(2)13(18)24/h4-9H,3H2,1-2H3,(H2,18,24)(H2,20,21,22,26) | PDB
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| n/a | n/a | 107 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188495
(Biaryl 2a)Show SMILES OC(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C25H24N4O3/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(30)31)15-22(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31) | PDB
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Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188495
(Biaryl 2a)Show SMILES OC(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C25H24N4O3/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(30)31)15-22(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31) | PDB
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Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188492
(Triazole 1d)Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccccc2C)n1C Show InChI InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30) | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447320
(CHEMBL3114214)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(=O)n(C)c2s1 Show InChI InChI=1S/C15H14FN5O2S/c1-3-17-14(23)20-15-19-10-6-9(8-4-5-11(16)18-7-8)12(22)21(2)13(10)24-15/h4-7H,3H2,1-2H3,(H2,17,19,20,23) | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188491
(Triazole 1c)Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C Show InChI InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29) | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447298
(CHEMBL3114209)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C20H25N5O4S/c1-5-21-19(28)23-20-22-15-10-14(17(27)25(12(2)3)18(15)30-20)13-6-7-16(26)24(11-13)8-9-29-4/h6-7,10-12H,5,8-9H2,1-4H3,(H2,21,22,23,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50447293
(CHEMBL3114194)Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc4nncn4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)22-18-21-13-7-12(15(26)25(10(2)3)16(13)28-18)11-5-6-14-23-20-9-24(14)8-11/h5-10H,4H2,1-3H3,(H2,19,21,22,27) | PDB
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| n/a | n/a | 217 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins |
Bioorg Med Chem Lett 24: 870-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188496
(Biaryl 2b)Show SMILES NC(=O)COc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C25H25N5O2/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(27)31)15-22(23)17-29-11-13-30(14-12-29)24-3-1-2-10-28-24/h1-10,15H,11-14,17-18H2,(H2,27,31)/p-1 | PDB
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| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair | |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188493
(Triazole 1e)Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1 Show InChI InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37) | PDB
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| n/a | n/a | 690 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188494
(Triazole 1f)Show SMILES CC(NC(=O)c1c(F)cccc1F)c1nnc(SCCOc2ccc(F)cc2)n1C Show InChI InChI=1S/C20H19F3N4O2S/c1-12(24-19(28)17-15(22)4-3-5-16(17)23)18-25-26-20(27(18)2)30-11-10-29-14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,24,28) | PDB
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| n/a | n/a | 1.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188490
(Triazole 1b)Show SMILES CC(NC(=O)c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C Show InChI InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27) | PDB
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| n/a | n/a | 1.13E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Pantothenate kinase
(Mycobacterium tuberculosis ATCC 25618/H37Rv) | BDBM188492
(Triazole 1d)Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccccc2C)n1C Show InChI InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30) | PDB
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| n/a | n/a | 2.82E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University
| Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom... |
J Biol Chem 288: 18260-70 (2013)
Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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