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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 272.2
BDBM50238208
Purchase
Wt: 280.3
BDBM50261867
Wt: 308.7
BDBM50261868
Wt: 304.3
BDBM50261869
Wt: 248.2
BDBM50261810
Wt: 274.3
BDBM50261811
Wt: 212.2
BDBM50261812
Purchase
Wt: 308.7
BDBM50272796
Purchase
Wt: 289.3
BDBM50272833
Wt: 340.4
BDBM50352635
Wt: 359.4
BDBM50352636
Wt: 301.4
BDBM50352638
Wt: 345.4
BDBM50352639
Wt: 333.4
BDBM50352640
Wt: 251.2
BDBM50357676
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 19 hits in this display   
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
Luciferase


(Luciola lateralis)
BDBM50261811
PNG
(CHEMBL467379 | N-(5-Phenylpyridin-2-yl)benzamide)
Show SMILES O=C(Nc1ccc(cn1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C18H14N2O/c21-18(15-9-5-2-6-10-15)20-17-12-11-16(13-19-17)14-7-3-1-4-8-14/h1-13H,(H,19,20,21)
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n/an/a 69n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50272796
PNG
(3-Chloro-N-(5-phenylpyridin-2-yl)benzamide | CHEMB...)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc(cn1)-c1ccccc1
Show InChI InChI=1S/C18H13ClN2O/c19-16-8-4-7-14(11-16)18(22)21-17-10-9-15(12-20-17)13-5-2-1-3-6-13/h1-12H,(H,20,21,22)
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n/an/a 160n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50261869
PNG
(CHEMBL467971 | N-[5-(4-Methoxyphenyl)pyridin-2-yl]...)
Show SMILES COc1ccc(cc1)-c1ccc(NC(=O)c2ccccc2)nc1
Show InChI InChI=1S/C19H16N2O2/c1-23-17-10-7-14(8-11-17)16-9-12-18(20-13-16)21-19(22)15-5-3-2-4-6-15/h2-13H,1H3,(H,20,21,22)
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n/an/a 310n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50261868
PNG
(CHEMBL512625 | N-[5-(4-Chorophenyl)pyridin-2-yl]be...)
Show SMILES Clc1ccc(cc1)-c1ccc(NC(=O)c2ccccc2)nc1
Show InChI InChI=1S/C18H13ClN2O/c19-16-9-6-13(7-10-16)15-8-11-17(20-12-15)21-18(22)14-4-2-1-3-5-14/h1-12H,(H,20,21,22)
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n/an/a 560n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50238208
PNG
(2,4-dimethoxy-N-(5-methylpyridin-2-yl)benzamide | ...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
Show InChI InChI=1S/C15H16N2O3/c1-10-4-7-14(16-9-10)17-15(18)12-6-5-11(19-2)8-13(12)20-3/h4-9H,1-3H3,(H,16,17,18)
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n/an/a 610n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50352639
PNG
(CHEMBL1719232)
Show SMILES CC(C)Oc1cccc(c1)-c1cnc(s1)N1CCC(CC1)C(N)=O
Show InChI InChI=1S/C18H23N3O2S/c1-12(2)23-15-5-3-4-14(10-15)16-11-20-18(24-16)21-8-6-13(7-9-21)17(19)22/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22)
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n/an/a 800n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of fire fly luciferase


J Med Chem 54: 6215-33 (2011)


Article DOI: 10.1021/jm200497t
BindingDB Entry DOI: 10.7270/Q22F7NVF
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50272833
PNG
(4-Amino-N-(5-phenylpyridin-2-yl)benzamide | CHEMBL...)
Show SMILES Nc1ccc(cc1)C(=O)Nc1ccc(cn1)-c1ccccc1
Show InChI InChI=1S/C18H15N3O/c19-16-9-6-14(7-10-16)18(22)21-17-11-8-15(12-20-17)13-4-2-1-3-5-13/h1-12H,19H2,(H,20,21,22)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM50238208
PNG
(2,4-dimethoxy-N-(5-methylpyridin-2-yl)benzamide | ...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
Show InChI InChI=1S/C15H16N2O3/c1-10-4-7-14(16-9-10)17-15(18)12-6-5-11(19-2)8-13(12)20-3/h4-9H,1-3H3,(H,16,17,18)
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n/an/a>1.22E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PR7TCX
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50261810
PNG
(CHEMBL510929 | N-quinolin-2-yl benzamide)
Show SMILES O=C(Nc1ccc2ccccc2n1)c1ccccc1
Show InChI InChI=1S/C16H12N2O/c19-16(13-7-2-1-3-8-13)18-15-11-10-12-6-4-5-9-14(12)17-15/h1-11H,(H,17,18,19)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50261867
PNG
(CHEMBL505491 | N-(5-Phenylpyridin-2-yl)cyclohexane...)
Show SMILES O=C(Nc1ccc(cn1)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C18H20N2O/c21-18(15-9-5-2-6-10-15)20-17-12-11-16(13-19-17)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2,(H,19,20,21)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50238208
PNG
(2,4-dimethoxy-N-(5-methylpyridin-2-yl)benzamide | ...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
Show InChI InChI=1S/C15H16N2O3/c1-10-4-7-14(16-9-10)17-15(18)12-6-5-11(19-2)8-13(12)20-3/h4-9H,1-3H3,(H,16,17,18)
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n/an/a 2.57E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2TH8K3N
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50352636
PNG
(CHEMBL1721157)
Show SMILES NC(=O)C1CCN(CC1)c1ncc(s1)-c1ccc2OCCCOc2c1
Show InChI InChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H2,19,22)
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n/an/a 3.20E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of fire fly luciferase


J Med Chem 54: 6215-33 (2011)


Article DOI: 10.1021/jm200497t
BindingDB Entry DOI: 10.7270/Q22F7NVF
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM50238208
PNG
(2,4-dimethoxy-N-(5-methylpyridin-2-yl)benzamide | ...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
Show InChI InChI=1S/C15H16N2O3/c1-10-4-7-14(16-9-10)17-15(18)12-6-5-11(19-2)8-13(12)20-3/h4-9H,1-3H3,(H,16,17,18)
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n/an/a 3.40E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2319T8T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50238208
PNG
(2,4-dimethoxy-N-(5-methylpyridin-2-yl)benzamide | ...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
Show InChI InChI=1S/C15H16N2O3/c1-10-4-7-14(16-9-10)17-15(18)12-6-5-11(19-2)8-13(12)20-3/h4-9H,1-3H3,(H,16,17,18)
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n/an/a 3.60E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q26Q1VNZ
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50261812
PNG
(CHEMBL459844 | N-(5-Methylpyridin-2-yl)benzamide)
Show SMILES Cc1ccc(NC(=O)c2ccccc2)nc1
Show InChI InChI=1S/C13H12N2O/c1-10-7-8-12(14-9-10)15-13(16)11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase activity


J Med Chem 51: 4724-9 (2008)


Article DOI: 10.1021/jm8004509
BindingDB Entry DOI: 10.7270/Q2BP02MH
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50352638
PNG
(CHEMBL1726915)
Show SMILES Cc1ccc(cc1)-c1cnc(s1)N1CCC(CC1)C(N)=O
Show InChI InChI=1S/C16H19N3OS/c1-11-2-4-12(5-3-11)14-10-18-16(21-14)19-8-6-13(7-9-19)15(17)20/h2-5,10,13H,6-9H2,1H3,(H2,17,20)
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n/an/a 6.40E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of fire fly luciferase


J Med Chem 54: 6215-33 (2011)


Article DOI: 10.1021/jm200497t
BindingDB Entry DOI: 10.7270/Q22F7NVF
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50352635
PNG
(CHEMBL1720902)
Show SMILES CC(C)Oc1cccc(c1)-c1ccnc(n1)N1CCC(CC1)C(N)=O
Show InChI InChI=1S/C19H24N4O2/c1-13(2)25-16-5-3-4-15(12-16)17-6-9-21-19(22-17)23-10-7-14(8-11-23)18(20)24/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H2,20,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of fire fly luciferase


J Med Chem 54: 6215-33 (2011)


Article DOI: 10.1021/jm200497t
BindingDB Entry DOI: 10.7270/Q22F7NVF
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50352640
PNG
(CHEMBL1712678)
Show SMILES CSc1ccc(cc1)-c1cnc(s1)N1CCC(CC1)C(N)=O
Show InChI InChI=1S/C16H19N3OS2/c1-21-13-4-2-11(3-5-13)14-10-18-16(22-14)19-8-6-12(7-9-19)15(17)20/h2-5,10,12H,6-9H2,1H3,(H2,17,20)
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n/an/a 4.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of fire fly luciferase


J Med Chem 54: 6215-33 (2011)


Article DOI: 10.1021/jm200497t
BindingDB Entry DOI: 10.7270/Q22F7NVF
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50357676
PNG
(CHEMBL1914948)
Show SMILES CNc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H13N3O/c1-16-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9,16H,1H3,(H,17,18,19)
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n/an/an/an/a 730n/an/an/an/a



MerLion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of firefly luciferase by ATPlite assay in absence of AMPK


J Nat Prod 74: 1500-2 (2011)


Article DOI: 10.1021/np1006179
BindingDB Entry DOI: 10.7270/Q29K4BNF
More data for this
Ligand-Target Pair