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Compile Data Set for Download or QSAR

Found 106 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
Potassium voltage-gated channel subfamily H member 2


(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=1/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-/s2
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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


(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=1/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-/s2
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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)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 130n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FabI


Bioorg Med Chem Lett 20: 4779-81 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394337
PNG
(CHEMBL2159426)
Show SMILES Cc1cccc(NC(=O)Oc2ccc3N(Cc4ccc(Cl)cc4Cl)CCCc3c2)c1
Show InChI InChI=1S/C24H22Cl2N2O2/c1-16-4-2-6-20(12-16)27-24(29)30-21-9-10-23-17(13-21)5-3-11-28(23)15-18-7-8-19(25)14-22(18)26/h2,4,6-10,12-14H,3,5,11,15H2,1H3,(H,27,29)
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n/an/a 700n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7457
PNG
(2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
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n/an/a 1.00E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FabI


Bioorg Med Chem Lett 20: 4779-81 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.50E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FabI


Bioorg Med Chem Lett 20: 4779-81 (2010)

More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 2.00E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FabI


Bioorg Med Chem Lett 20: 4779-81 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394330
PNG
(CHEMBL2159421)
Show SMILES Fc1ccccc1NC(=O)Oc1ccc2N(Cc3ccc(Cl)cc3Cl)CCCc2c1
Show InChI InChI=1S/C23H19Cl2FN2O2/c24-17-8-7-16(19(25)13-17)14-28-11-3-4-15-12-18(9-10-22(15)28)30-23(29)27-21-6-2-1-5-20(21)26/h1-2,5-10,12-13H,3-4,11,14H2,(H,27,29)
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n/an/a 2.56E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394338
PNG
(CHEMBL2159425)
Show SMILES Cc1ccccc1NC(=O)Oc1ccc2N(Cc3ccc(Cl)cc3Cl)CCCc2c1
Show InChI InChI=1S/C24H22Cl2N2O2/c1-16-5-2-3-7-22(16)27-24(29)30-20-10-11-23-17(13-20)6-4-12-28(23)15-18-8-9-19(25)14-21(18)26/h2-3,5,7-11,13-14H,4,6,12,15H2,1H3,(H,27,29)
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n/an/a 2.57E+3n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(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


(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


(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


(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
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394335
PNG
(CHEMBL2159428)
Show SMILES Clc1ccc(CN2CCCc3cc(OC(=O)Nc4ccccc4Cl)ccc23)c(Cl)c1
Show InChI InChI=1S/C23H19Cl3N2O2/c24-17-8-7-16(20(26)13-17)14-28-11-3-4-15-12-18(9-10-22(15)28)30-23(29)27-21-6-2-1-5-19(21)25/h1-2,5-10,12-13H,3-4,11,14H2,(H,27,29)
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n/an/a 1.19E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394331
PNG
(CHEMBL2159420)
Show SMILES COc1ccccc1NC(=O)Oc1ccc2N(Cc3ccc(Cl)cc3Cl)CCCc2c1
Show InChI InChI=1S/C24H22Cl2N2O3/c1-30-23-7-3-2-6-21(23)27-24(29)31-19-10-11-22-16(13-19)5-4-12-28(22)15-17-8-9-18(25)14-20(17)26/h2-3,6-11,13-14H,4-5,12,15H2,1H3,(H,27,29)
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n/an/a 1.38E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
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=1/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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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)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394328
PNG
(CHEMBL2159423)
Show SMILES CCCCCCNC(=O)Oc1ccc2N(Cc3ccc(Cl)cc3Cl)CCCc2c1
Show InChI InChI=1S/C23H28Cl2N2O2/c1-2-3-4-5-12-26-23(28)29-20-10-11-22-17(14-20)7-6-13-27(22)16-18-8-9-19(24)15-21(18)25/h8-11,14-15H,2-7,12-13,16H2,1H3,(H,26,28)
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n/an/a 1.41E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394325
PNG
(CHEMBL2159415)
Show SMILES Cc1ccccc1NC(=O)Oc1ccc2N(Cc3ccccc3)CCCc2c1
Show InChI InChI=1S/C24H24N2O2/c1-18-8-5-6-12-22(18)25-24(27)28-21-13-14-23-20(16-21)11-7-15-26(23)17-19-9-3-2-4-10-19/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3,(H,25,27)
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n/an/a 1.43E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394324
PNG
(CHEMBL2159416)
Show SMILES Cc1cccc(NC(=O)Oc2ccc3N(Cc4ccccc4)CCCc3c2)c1
Show InChI InChI=1S/C24H24N2O2/c1-18-7-5-11-21(15-18)25-24(27)28-22-12-13-23-20(16-22)10-6-14-26(23)17-19-8-3-2-4-9-19/h2-5,7-9,11-13,15-16H,6,10,14,17H2,1H3,(H,25,27)
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n/an/a 6.02E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394329
PNG
(CHEMBL2159422)
Show SMILES Fc1ccc(NC(=O)Oc2ccc3N(Cc4ccc(Cl)cc4Cl)CCCc3c2)cc1
Show InChI InChI=1S/C23H19Cl2FN2O2/c24-17-4-3-16(21(25)13-17)14-28-11-1-2-15-12-20(9-10-22(15)28)30-23(29)27-19-7-5-18(26)6-8-19/h3-10,12-13H,1-2,11,14H2,(H,27,29)
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n/an/a 8.94E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394327
PNG
(CHEMBL2159424)
Show SMILES CCCCCCCNC(=O)Oc1ccc2N(Cc3ccc(Cl)cc3Cl)CCCc2c1
Show InChI InChI=1S/C24H30Cl2N2O2/c1-2-3-4-5-6-13-27-24(29)30-21-11-12-23-18(15-21)8-7-14-28(23)17-19-9-10-20(25)16-22(19)26/h9-12,15-16H,2-8,13-14,17H2,1H3,(H,27,29)
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n/an/a 1.05E+5n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394332
PNG
(CHEMBL2159419)
Show SMILES Clc1ccc(CN2CCCc3cc(OC(=O)Nc4cccc(Br)c4)ccc23)c(Cl)c1
Show InChI InChI=1S/C23H19BrCl2N2O2/c24-17-4-1-5-19(12-17)27-23(29)30-20-8-9-22-15(11-20)3-2-10-28(22)14-16-6-7-18(25)13-21(16)26/h1,4-9,11-13H,2-3,10,14H2,(H,27,29)
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n/an/a 1.40E+5n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394334
PNG
(CHEMBL2159417)
Show SMILES Clc1ccc(CN2CCCc3cc(OC(=O)Nc4cccc(Cl)c4)ccc23)c(Cl)c1
Show InChI InChI=1S/C23H19Cl3N2O2/c24-17-4-1-5-19(12-17)27-23(29)30-20-8-9-22-15(11-20)3-2-10-28(22)14-16-6-7-18(25)13-21(16)26/h1,4-9,11-13H,2-3,10,14H2,(H,27,29)
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n/an/a 2.11E+5n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394336
PNG
(CHEMBL2159427)
Show SMILES Cc1ccc(NC(=O)Oc2ccc3N(Cc4ccc(Cl)cc4Cl)CCCc3c2)cc1
Show InChI InChI=1S/C24H22Cl2N2O2/c1-16-4-8-20(9-5-16)27-24(29)30-21-10-11-23-17(13-21)3-2-12-28(23)15-18-6-7-19(25)14-22(18)26/h4-11,13-14H,2-3,12,15H2,1H3,(H,27,29)
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n/an/a 8.51E+5n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394333
PNG
(CHEMBL2159418)
Show SMILES Clc1ccc(NC(=O)Oc2ccc3N(Cc4ccc(Cl)cc4Cl)CCCc3c2)cc1
Show InChI InChI=1S/C23H19Cl3N2O2/c24-17-5-7-19(8-6-17)27-23(29)30-20-9-10-22-15(12-20)2-1-11-28(22)14-16-3-4-18(25)13-21(16)26/h3-10,12-13H,1-2,11,14H2,(H,27,29)
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n/an/a 3.48E+6n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50394326
PNG
(CHEMBL2159414)
Show SMILES CCCCCCCCNC(=O)Oc1ccc2N(Cc3ccc(Cl)cc3Cl)CCCc2c1
Show InChI InChI=1S/C25H32Cl2N2O2/c1-2-3-4-5-6-7-14-28-25(30)31-22-12-13-24-19(16-22)9-8-15-29(24)18-20-10-11-21(26)17-23(20)27/h10-13,16-17H,2-9,14-15,18H2,1H3,(H,28,30)
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n/an/a>1.00E+7n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method


Bioorg Med Chem 20: 6313-20 (2012)


Article DOI: 10.1016/j.bmc.2012.09.005
BindingDB Entry DOI: 10.7270/Q2HT2QFT
More data for this
Ligand-Target Pair
Histamine receptor (H3 and H4)


(Homo sapiens (Human))
BDBM50404953
PNG
(CHEMBL4165167)
Show SMILES COC1=CC2(C=C(OC)C1=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1OC)C(=O)C(=C2c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C41H41F3N2O8/c1-50-29-21-20-28(36(53-4)37(29)54-5)34(38(48)45-27-14-10-7-11-15-27)46-39(49)32(24-16-18-26(19-17-24)41(42,43)44)33(25-12-8-6-9-13-25)40(46)22-30(51-2)35(47)31(23-40)52-3/h6,8-9,12-13,16-23,27,34H,7,10-11,14-15H2,1-5H3,(H,45,48)
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n/an/an/an/a 6.60n/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP ...


Eur J Med Chem 152: 148-159 (2018)

More data for this
Ligand-Target Pair
Histamine receptor (H3 and H4)


(Homo sapiens (Human))
BDBM50404954
PNG
(CHEMBL4165989)
Show SMILES COc1ccc(NC2(C(=O)N(C(=O)C2=Cc2ccccc2)C(C)(C)C)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H27FN2O3/c1-27(2,3)31-25(32)24(18-19-8-6-5-7-9-19)28(26(31)33,20-10-12-21(29)13-11-20)30-22-14-16-23(34-4)17-15-22/h5-18,30H,1-4H3/b24-18-
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n/an/an/an/a 1.30n/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP ...


Eur J Med Chem 152: 148-159 (2018)

More data for this
Ligand-Target Pair
Histamine receptor (H3 and H4)


(Homo sapiens (Human))
BDBM50404995
PNG
(CHEMBL4162793)
Show SMILES COc1cc(cc(OC)c1OC)N1C(=O)\C(=C/c2ccccc2)C1(C(=O)NC(C)(C)C)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C30H30ClFN2O5/c1-29(2,3)33-28(36)30(19-12-13-22(31)23(32)15-19)21(14-18-10-8-7-9-11-18)27(35)34(30)20-16-24(37-4)26(39-6)25(17-20)38-5/h7-17H,1-6H3,(H,33,36)/b21-14+
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n/an/an/an/a 1.10n/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP ...


Eur J Med Chem 152: 148-159 (2018)

More data for this
Ligand-Target Pair
Histamine receptor (H3 and H4)


(Homo sapiens (Human))
BDBM50404996
PNG
(CHEMBL4174766)
Show SMILES COc1ccc(cc1OC)N1C(=O)\C(=C/c2ccccc2)C1(C(=O)NC(C)(C)C)c1ccc(Br)cc1
Show InChI InChI=1S/C29H29BrN2O4/c1-28(2,3)31-27(34)29(20-11-13-21(30)14-12-20)23(17-19-9-7-6-8-10-19)26(33)32(29)22-15-16-24(35-4)25(18-22)36-5/h6-18H,1-5H3,(H,31,34)/b23-17+
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n/an/an/an/a 26n/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP ...


Eur J Med Chem 152: 148-159 (2018)

More data for this
Ligand-Target Pair
Histamine receptor (H3 and H4)


(Homo sapiens (Human))
BDBM50405028
PNG
(CHEMBL4166386)
Show SMILES COc1ccc(NC2(C(=O)N(C(=O)C2=Cc2ccccc2)C(C)(C)C)c2ccccc2)cc1
Show InChI InChI=1S/C28H28N2O3/c1-27(2,3)30-25(31)24(19-20-11-7-5-8-12-20)28(26(30)32,21-13-9-6-10-14-21)29-22-15-17-23(33-4)18-16-22/h5-19,29H,1-4H3/b24-19-
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n/an/an/an/a 23n/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP ...


Eur J Med Chem 152: 148-159 (2018)

More data for this
Ligand-Target Pair
Histamine receptor (H3 and H4)


(Homo sapiens (Human))
BDBM50405029
PNG
(CHEMBL4169663)
Show SMILES COc1ccc(cc1)C1=C(c2ccccc2)C2(C=CC(=O)C=C2)N(C(C(=O)NC2CCCCC2)c2cc3OCOc3cc2Br)C1=O
Show InChI InChI=1S/C37H33BrN2O6/c1-44-27-14-12-23(13-15-27)32-33(24-8-4-2-5-9-24)37(18-16-26(41)17-19-37)40(36(32)43)34(35(42)39-25-10-6-3-7-11-25)28-20-30-31(21-29(28)38)46-22-45-30/h2,4-5,8-9,12-21,25,34H,3,6-7,10-11,22H2,1H3,(H,39,42)
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n/an/an/an/a 14n/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP ...


Eur J Med Chem 152: 148-159 (2018)

More data for this
Ligand-Target Pair
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