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Compile Data Set for Download or QSAR

Found 23 hits from CSIR-Central Drug Research Institute   
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
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035670
PNG
(CHEMBL3338456)
Show SMILES NNC(=O)CC(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H9ClFN3O2/c10-6-3-5(1-2-7(6)11)13-8(15)4-9(16)14-12/h1-3H,4,12H2,(H,13,15)(H,14,16)
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3.53E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035656
PNG
(CHEMBL1986389)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C10H11N3O4/c11-13-9(15)5-8(14)12-7-3-1-6(2-4-7)10(16)17/h1-4H,5,11H2,(H,12,14)(H,13,15)(H,16,17)
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3.86E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035662
PNG
(CHEMBL3338464)
Show SMILES COc1ccc(NC(=O)CC(=O)NN)c(OC)c1
Show InChI InChI=1S/C11H15N3O4/c1-17-7-3-4-8(9(5-7)18-2)13-10(15)6-11(16)14-12/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16)
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5.25E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035666
PNG
(CHEMBL3338460)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C9H9N5O6/c10-12-9(16)4-8(15)11-6-2-1-5(13(17)18)3-7(6)14(19)20/h1-3H,4,10H2,(H,11,15)(H,12,16)
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6.38E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035663
PNG
(CHEMBL3338463)
Show SMILES COc1ccc(OC)c(NC(=O)CC(=O)NN)c1
Show InChI InChI=1S/C11H15N3O4/c1-17-7-3-4-9(18-2)8(5-7)13-10(15)6-11(16)14-12/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16)
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7.01E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035657
PNG
(CHEMBL3338469)
Show SMILES NNC(=O)CC(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C10H11N3O4/c11-13-9(15)5-8(14)12-7-4-2-1-3-6(7)10(16)17/h1-4H,5,11H2,(H,12,14)(H,13,15)(H,16,17)
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7.32E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035658
PNG
(CHEMBL3338468)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C9H11N3O5S/c10-12-9(14)5-8(13)11-6-1-3-7(4-2-6)18(15,16)17/h1-4H,5,10H2,(H,11,13)(H,12,14)(H,15,16,17)
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7.59E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035665
PNG
(CHEMBL3338461)
Show SMILES NNC(=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C9H9Cl2N3O2/c10-5-1-6(11)3-7(2-5)13-8(15)4-9(16)14-12/h1-3H,4,12H2,(H,13,15)(H,14,16)
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7.68E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035659
PNG
(CHEMBL3338467)
Show SMILES CCCc1ccc(NC(=O)CC(=O)NN)cc1
Show InChI InChI=1S/C12H17N3O2/c1-2-3-9-4-6-10(7-5-9)14-11(16)8-12(17)15-13/h4-7H,2-3,8,13H2,1H3,(H,14,16)(H,15,17)
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9.04E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035664
PNG
(CHEMBL3338462)
Show SMILES NNC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C9H9Cl2N3O2/c10-6-2-1-5(3-7(6)11)13-8(15)4-9(16)14-12/h1-3H,4,12H2,(H,13,15)(H,14,16)
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9.21E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035667
PNG
(CHEMBL3338459)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-9(15)5-8(14)11-6-1-3-7(4-2-6)13(16)17/h1-4H,5,10H2,(H,11,14)(H,12,15)
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1.08E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035668
PNG
(CHEMBL3338458)
Show SMILES NNC(=O)CC(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-9(15)5-8(14)11-6-2-1-3-7(4-6)13(16)17/h1-4H,5,10H2,(H,11,14)(H,12,15)
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1.25E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035661
PNG
(CHEMBL3338465)
Show SMILES CCN(CC)c1ccc(NC(=O)CC(=O)NN)cc1
Show InChI InChI=1S/C13H20N4O2/c1-3-17(4-2)11-7-5-10(6-8-11)15-12(18)9-13(19)16-14/h5-8H,3-4,9,14H2,1-2H3,(H,15,18)(H,16,19)
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1.31E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035655
PNG
(CHEMBL3338470)
Show SMILES NNC(=O)CC(=O)NCc1ccco1
Show InChI InChI=1S/C8H11N3O3/c9-11-8(13)4-7(12)10-5-6-2-1-3-14-6/h1-3H,4-5,9H2,(H,10,12)(H,11,13)
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1.85E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035669
PNG
(CHEMBL3338457)
Show SMILES NNC(=O)CC(=O)Nc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-9(15)5-8(14)11-6-3-1-2-4-7(6)13(16)17/h1-4H,5,10H2,(H,11,14)(H,12,15)
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2.29E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035660
PNG
(CHEMBL3338466)
Show SMILES CCCCc1ccc(NC(=O)CC(=O)NN)cc1
Show InChI InChI=1S/C13H19N3O2/c1-2-3-4-10-5-7-11(8-6-10)15-12(17)9-13(18)16-14/h5-8H,2-4,9,14H2,1H3,(H,15,17)(H,16,18)
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2.65E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50063995
PNG
(BEDAQUILINE | Bedaquiline | CHEBI:72292 | TMC207)
Show SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem 23: 742-52 (2015)


Article DOI: 10.1016/j.bmc.2014.12.060
BindingDB Entry DOI: 10.7270/Q2DB83J7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



CSIR-Central Drug Research Institute



Assay Description
DPP-IV inhibitory activity was determined by measuring the p-nitroaniline (pNA) released from the chromogenic substrate hydrolysis (H-Gly-Pro-pNA). T...


Chem Biol Drug Des 85: 439-46 (2015)


Article DOI: 10.1111/cbdd.12426
BindingDB Entry DOI: 10.7270/Q2542M9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM152800
PNG
(1-(2-(4-(7-Chloro-4-quinolyl)piperazin-1-yl)acetyl...)
Show SMILES Clc1ccc2c(ccnc2c1)N1CCN(CC(=O)N2CCCC2)CC1
Show InChI InChI=1S/C19H23ClN4O/c20-15-3-4-16-17(13-15)21-6-5-18(16)23-11-9-22(10-12-23)14-19(25)24-7-1-2-8-24/h3-6,13H,1-2,7-12,14H2
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n/an/a 3.73E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute



Assay Description
DPP-IV inhibitory activity was determined by measuring the p-nitroaniline (pNA) released from the chromogenic substrate hydrolysis (H-Gly-Pro-pNA). T...


Chem Biol Drug Des 85: 439-46 (2015)


Article DOI: 10.1111/cbdd.12426
BindingDB Entry DOI: 10.7270/Q2542M9S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM152801
PNG
(4-(2-(4-(7-Chloro-4-quinolyl)piperazin-1-yl)acetyl...)
Show SMILES Clc1ccc2c(ccnc2c1)N1CCN(CC(=O)N2CCOCC2)CC1
Show InChI InChI=1S/C19H23ClN4O2/c20-15-1-2-16-17(13-15)21-4-3-18(16)23-7-5-22(6-8-23)14-19(25)24-9-11-26-12-10-24/h1-4,13H,5-12,14H2
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n/an/a 5.96E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute



Assay Description
DPP-IV inhibitory activity was determined by measuring the p-nitroaniline (pNA) released from the chromogenic substrate hydrolysis (H-Gly-Pro-pNA). T...


Chem Biol Drug Des 85: 439-46 (2015)


Article DOI: 10.1111/cbdd.12426
BindingDB Entry DOI: 10.7270/Q2542M9S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM152799
PNG
(1-(2-(4-(3-chlorophenyl)piperazin-1-yl)acetyl)pipe...)
Show SMILES Clc1cccc(c1)N1CCN(CC(=O)N2CCCCC2)CC1
Show InChI InChI=1S/C17H24ClN3O/c18-15-5-4-6-16(13-15)20-11-9-19(10-12-20)14-17(22)21-7-2-1-3-8-21/h4-6,13H,1-3,7-12,14H2
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n/an/a 6.06E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute



Assay Description
DPP-IV inhibitory activity was determined by measuring the p-nitroaniline (pNA) released from the chromogenic substrate hydrolysis (H-Gly-Pro-pNA). T...


Chem Biol Drug Des 85: 439-46 (2015)


Article DOI: 10.1111/cbdd.12426
BindingDB Entry DOI: 10.7270/Q2542M9S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM152798
PNG
(3-(2-(4-(2-Pyridyl)piperazin-1-yl)acetyl)thiazolid...)
Show SMILES O=C(CN1CCN(CC1)c1ccccn1)N1CCSC1
Show InChI InChI=1S/C14H20N4OS/c19-14(18-9-10-20-12-18)11-16-5-7-17(8-6-16)13-3-1-2-4-15-13/h1-4H,5-12H2
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n/an/a 6.08E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute



Assay Description
DPP-IV inhibitory activity was determined by measuring the p-nitroaniline (pNA) released from the chromogenic substrate hydrolysis (H-Gly-Pro-pNA). T...


Chem Biol Drug Des 85: 439-46 (2015)


Article DOI: 10.1111/cbdd.12426
BindingDB Entry DOI: 10.7270/Q2542M9S
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Eg5 (unknown origin)


Eur J Med Chem 60: 120-7 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.044
BindingDB Entry DOI: 10.7270/Q24M95VR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)