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Compile Data Set for Download or QSAR

Found 283 hits with Last Name = 'zhang' and Initial = 'yq'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064769
PNG
(CHEMBL3401255)
Show SMILES Cc1ccc2OCCn3c(nc4cc(ccc34)[N+]([O-])=O)-c2c1
Show InChI InChI=1S/C16H13N3O3/c1-10-2-5-15-12(8-10)16-17-13-9-11(19(20)21)3-4-14(13)18(16)6-7-22-15/h2-5,8-9H,6-7H2,1H3
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n/an/a 16n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064788
PNG
(CHEMBL3401249)
Show SMILES Clc1ccc2n3CCOc4ccc(Br)cc4-c3nc2c1
Show InChI InChI=1S/C15H10BrClN2O/c16-9-1-4-14-11(7-9)15-18-12-8-10(17)2-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 31n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50238226
PNG
(2-(5-biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine...)
Show SMILES c1ccc(cc1)-c1ccc(cc1)-c1nc(no1)-c1ccccn1
Show InChI InChI=1S/C19H13N3O/c1-2-6-14(7-3-1)15-9-11-16(12-10-15)19-21-18(22-23-19)17-8-4-5-13-20-17/h1-13H
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n/an/a 38n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293100
PNG
(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl biphenyl-4-c...)
Show SMILES O=C(Oc1nc(no1)-c1ccccn1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H13N3O3/c24-19(16-11-9-15(10-12-16)14-6-2-1-3-7-14)25-20-22-18(23-26-20)17-8-4-5-13-21-17/h1-13H
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n/an/a 40n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293101
PNG
(5-(2,4-dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole ...)
Show SMILES COc1ccc(-c2nc(no2)-c2ccccc2)c(OC)c1
Show InChI InChI=1S/C16H14N2O3/c1-19-12-8-9-13(14(10-12)20-2)16-17-15(18-21-16)11-6-4-3-5-7-11/h3-10H,1-2H3
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n/an/a 54n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293102
PNG
(5-(2-methoxyphenyl)-3-(pyridin-2-yl)-1,2,4-oxadiaz...)
Show SMILES COc1ccccc1-c1nc(no1)-c1ccccn1
Show InChI InChI=1S/C14H11N3O2/c1-18-12-8-3-2-6-10(12)14-16-13(17-19-14)11-7-4-5-9-15-11/h2-9H,1H3
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n/an/a 80n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50238226
PNG
(2-(5-biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine...)
Show SMILES c1ccc(cc1)-c1ccc(cc1)-c1nc(no1)-c1ccccn1
Show InChI InChI=1S/C19H13N3O/c1-2-6-14(7-3-1)15-9-11-16(12-10-15)19-21-18(22-23-19)17-8-4-5-13-20-17/h1-13H
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National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064771
PNG
(CHEMBL3401253)
Show SMILES Brc1ccc2OCCn3c(nc4cc(Br)ccc34)-c2c1
Show InChI InChI=1S/C15H10Br2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 92n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064860
PNG
(CHEMBL3403813)
Show SMILES Cc1ccc2OCCn3c(nc4cc(C)ccc34)-c2c1
Show InChI InChI=1S/C17H16N2O/c1-11-4-6-16-13(9-11)17-18-14-10-12(2)3-5-15(14)19(17)7-8-20-16/h3-6,9-10H,7-8H2,1-2H3
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n/an/a 118n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064855
PNG
(CHEMBL3401248)
Show SMILES Clc1ccc2OCCn3c(nc4cc(Cl)ccc34)-c2c1
Show InChI InChI=1S/C15H10Cl2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 127n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064856
PNG
(CHEMBL3401245)
Show SMILES Fc1ccc2n3CCOc4ccc(Br)cc4-c3nc2c1
Show InChI InChI=1S/C15H10BrFN2O/c16-9-1-4-14-11(7-9)15-18-12-8-10(17)2-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 181n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064769
PNG
(CHEMBL3401255)
Show SMILES Cc1ccc2OCCn3c(nc4cc(ccc34)[N+]([O-])=O)-c2c1
Show InChI InChI=1S/C16H13N3O3/c1-10-2-5-15-12(8-10)16-17-13-9-11(19(20)21)3-4-14(13)18(16)6-7-22-15/h2-5,8-9H,6-7H2,1H3
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n/an/a 184n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064788
PNG
(CHEMBL3401249)
Show SMILES Clc1ccc2n3CCOc4ccc(Br)cc4-c3nc2c1
Show InChI InChI=1S/C15H10BrClN2O/c16-9-1-4-14-11(7-9)15-18-12-8-10(17)2-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50129791
PNG
((4-Benzothiazol-2-yl-phenyl)-dimethyl-amine | 4-(B...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3
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n/an/a 200n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50293101
PNG
(5-(2,4-dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole ...)
Show SMILES COc1ccc(-c2nc(no2)-c2ccccc2)c(OC)c1
Show InChI InChI=1S/C16H14N2O3/c1-19-12-8-9-13(14(10-12)20-2)16-17-15(18-21-16)11-6-4-3-5-7-11/h3-10H,1-2H3
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n/an/a 200n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064857
PNG
(CHEMBL3401244)
Show SMILES Fc1ccc2n3CCOc4ccc(Cl)cc4-c3nc2c1
Show InChI InChI=1S/C15H10ClFN2O/c16-9-1-4-14-11(7-9)15-18-12-8-10(17)2-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 283n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064771
PNG
(CHEMBL3401253)
Show SMILES Brc1ccc2OCCn3c(nc4cc(Br)ccc34)-c2c1
Show InChI InChI=1S/C15H10Br2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 284n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293103
PNG
(5-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadi...)
Show SMILES COc1ccc(cc1)-c1noc(n1)-c1ccccc1F
Show InChI InChI=1S/C15H11FN2O2/c1-19-11-8-6-10(7-9-11)14-17-15(20-18-14)12-4-2-3-5-13(12)16/h2-9H,1H3
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National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50129791
PNG
((4-Benzothiazol-2-yl-phenyl)-dimethyl-amine | 4-(B...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3
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n/an/a 320n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293104
PNG
(4-(5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl)-N,N-d...)
Show SMILES COc1ccccc1-c1nc(no1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H17N3O2/c1-20(2)13-10-8-12(9-11-13)16-18-17(22-19-16)14-6-4-5-7-15(14)21-3/h4-11H,1-3H3
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n/an/a 320n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293105
PNG
(2-(4-Methoxyphenyl)benzo[d]thiazole | CHEMBL460508)
Show SMILES COc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C14H11NOS/c1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17-14/h2-9H,1H3
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n/an/a 360n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064855
PNG
(CHEMBL3401248)
Show SMILES Clc1ccc2OCCn3c(nc4cc(Cl)ccc34)-c2c1
Show InChI InChI=1S/C15H10Cl2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 363n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064860
PNG
(CHEMBL3403813)
Show SMILES Cc1ccc2OCCn3c(nc4cc(C)ccc34)-c2c1
Show InChI InChI=1S/C17H16N2O/c1-11-4-6-16-13(9-11)17-18-14-10-12(2)3-5-15(14)19(17)7-8-20-16/h3-6,9-10H,7-8H2,1-2H3
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n/an/a 394n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064856
PNG
(CHEMBL3401245)
Show SMILES Fc1ccc2n3CCOc4ccc(Br)cc4-c3nc2c1
Show InChI InChI=1S/C15H10BrFN2O/c16-9-1-4-14-11(7-9)15-18-12-8-10(17)2-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 473n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064859
PNG
(CHEMBL3401243)
Show SMILES Cc1ccc2OCCn3c(nc4cc(F)ccc34)-c2c1
Show InChI InChI=1S/C16H13FN2O/c1-10-2-5-15-12(8-10)16-18-13-9-11(17)3-4-14(13)19(16)6-7-20-15/h2-5,8-9H,6-7H2,1H3
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n/an/a 474n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 481n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064857
PNG
(CHEMBL3401244)
Show SMILES Fc1ccc2n3CCOc4ccc(Cl)cc4-c3nc2c1
Show InChI InChI=1S/C15H10ClFN2O/c16-9-1-4-14-11(7-9)15-18-12-8-10(17)2-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
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n/an/a 488n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50238214
PNG
((2-(4-ethoxyphenyl)quinolin-4-yl)(4-(pyridin-2-yl)...)
Show SMILES CCOc1ccc(cc1)-c1cc(C(=O)N2CCN(CC2)c2ccccn2)c2ccccc2n1
Show InChI InChI=1S/C27H26N4O2/c1-2-33-21-12-10-20(11-13-21)25-19-23(22-7-3-4-8-24(22)29-25)27(32)31-17-15-30(16-18-31)26-9-5-6-14-28-26/h3-14,19H,2,15-18H2,1H3
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n/an/a 500n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of adenylate binding site of Photinus pyralis luciferase by quantitative high throughput screening


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293106
PNG
(2-(2-Fluorophenyl)-6-methoxybenzo[d]thiazole | CHE...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccccc1F
Show InChI InChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3
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n/an/a 500n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50293104
PNG
(4-(5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl)-N,N-d...)
Show SMILES COc1ccccc1-c1nc(no1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H17N3O2/c1-20(2)13-10-8-12(9-11-13)16-18-17(22-19-16)14-6-4-5-7-15(14)21-3/h4-11H,1-3H3
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n/an/a 500n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293107
PNG
(5-(4-fluorophenyl)-3-m-tolyl-1,2,4-oxadiazole | CH...)
Show SMILES Cc1cccc(c1)-c1noc(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C15H11FN2O/c1-10-3-2-4-12(9-10)14-17-15(19-18-14)11-5-7-13(16)8-6-11/h2-9H,1H3
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n/an/a 580n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372501
PNG
(CHEMBL271669)
Show SMILES Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
Show InChI InChI=1S/C16H12N2O2S/c1-10-4-7-14-13(9-10)12-6-5-11-3-2-8-17-15(11)16(12)18-21(14,19)20/h2-9,18H,1H3
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n/an/a 600n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293108
PNG
(3-(2-methoxyphenyl)-5-phenyl-1,2,4-oxadiazole | CH...)
Show SMILES COc1ccccc1-c1noc(n1)-c1ccccc1
Show InChI InChI=1S/C15H12N2O2/c1-18-13-10-6-5-9-12(13)14-16-15(19-17-14)11-7-3-2-4-8-11/h2-10H,1H3
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n/an/a 600n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50293106
PNG
(2-(2-Fluorophenyl)-6-methoxybenzo[d]thiazole | CHE...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccccc1F
Show InChI InChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3
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n/an/a 600n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064779
PNG
(CHEMBL3401251)
Show SMILES Cc1ccc2OCCn3c(nc4cc(Br)ccc34)-c2c1
Show InChI InChI=1S/C16H13BrN2O/c1-10-2-5-15-12(8-10)16-18-13-9-11(17)3-4-14(13)19(16)6-7-20-15/h2-5,8-9H,6-7H2,1H3
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n/an/a 662n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293109
PNG
(6-Methoxy-2-m-tolylbenzo[d]thiazole | CHEMBL460507)
Show SMILES COc1ccc2nc(sc2c1)-c1cccc(C)c1
Show InChI InChI=1S/C15H13NOS/c1-10-4-3-5-11(8-10)15-16-13-7-6-12(17-2)9-14(13)18-15/h3-9H,1-2H3
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n/an/a 670n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50064861
PNG
(CHEMBL3401259)
Show SMILES Cc1ccc2OCCn3c(nc4cc(ccc34)C(F)(F)F)-c2c1
Show InChI InChI=1S/C17H13F3N2O/c1-10-2-5-15-12(8-10)16-21-13-9-11(17(18,19)20)3-4-14(13)22(16)6-7-23-15/h2-5,8-9H,6-7H2,1H3
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n/an/a 685n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50129784
PNG
(4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylanil...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3
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n/an/a 700n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50293110
PNG
(2-(4-Fluorophenyl)-6-methoxybenzo[d]thiazole | 6-M...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C14H10FNOS/c1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-8H,1H3
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n/an/a 860n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372496
PNG
(CHEMBL273149)
Show SMILES COc1cc2ccc(C)nc2c2NS(=O)(=O)c3ccc(C)cc3-c12
Show InChI InChI=1S/C18H16N2O3S/c1-10-4-7-15-13(8-10)16-14(23-3)9-12-6-5-11(2)19-17(12)18(16)20-24(15,21)22/h4-9,20H,1-3H3
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n/an/a 900n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372523
PNG
(CHEMBL402638)
Show SMILES Cc1ccc2cccc(NS(=O)(=O)c3cccc(c3)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C16H13N3O4S/c1-11-8-9-12-4-2-7-15(16(12)17-11)18-24(22,23)14-6-3-5-13(10-14)19(20)21/h2-10,18H,1H3
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n/an/a 900n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50064859
PNG
(CHEMBL3401243)
Show SMILES Cc1ccc2OCCn3c(nc4cc(F)ccc34)-c2c1
Show InChI InChI=1S/C16H13FN2O/c1-10-2-5-15-12(8-10)16-18-13-9-11(17)3-4-14(13)19(16)6-7-20-15/h2-5,8-9H,6-7H2,1H3
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n/an/a 907n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 947n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kin...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 983n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kina...


Bioorg Med Chem 23: 1231-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.052
BindingDB Entry DOI: 10.7270/Q2BC417K
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372520
PNG
(CHEMBL271233)
Show SMILES COc1ccc(c(c1)[N+]([O-])=O)S(=O)(=O)Nc1cccc2ccc(C)nc12
Show InChI InChI=1S/C17H15N3O5S/c1-11-6-7-12-4-3-5-14(17(12)18-11)19-26(23,24)16-9-8-13(25-2)10-15(16)20(21)22/h3-10,19H,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372516
PNG
(CHEMBL272552)
Show SMILES FC(F)(F)c1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
Show InChI InChI=1S/C16H9F3N2O2S/c17-16(18,19)10-4-6-13-12(8-10)11-5-3-9-2-1-7-20-14(9)15(11)21-24(13,22)23/h1-8,21H
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n/an/a 1.00E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372493
PNG
(CHEMBL404128)
Show SMILES COc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
Show InChI InChI=1S/C16H12N2O3S/c1-21-11-5-7-14-13(9-11)12-6-4-10-3-2-8-17-15(10)16(12)18-22(14,19)20/h2-9,18H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50293105
PNG
(2-(4-Methoxyphenyl)benzo[d]thiazole | CHEMBL460508)
Show SMILES COc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C14H11NOS/c1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17-14/h2-9H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372502
PNG
(CHEMBL256403)
Show SMILES Cc1ccc2cccc(NS(=O)(=O)c3ccc(Cl)s3)c2n1
Show InChI InChI=1S/C14H11ClN2O2S2/c1-9-5-6-10-3-2-4-11(14(10)16-9)17-21(18,19)13-8-7-12(15)20-13/h2-8,17H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50372506
PNG
(CHEMBL256061)
Show SMILES COc1cc(NS(=O)(=O)c2ccc(C)cc2N)c2ncccc2c1
Show InChI InChI=1S/C17H17N3O3S/c1-11-5-6-16(14(18)8-11)24(21,22)20-15-10-13(23-2)9-12-4-3-7-19-17(12)15/h3-10,20H,18H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC


Bioorg Med Chem Lett 18: 329-35 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.100
BindingDB Entry DOI: 10.7270/Q2348M63
More data for this
Ligand-Target Pair
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