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Compile Data Set for Download or QSAR

Found 841 hits with Last Name = 'steinbacher' and Initial = 's'   
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))
BDBM50149477
PNG
(CHEMBL3770993 | US8242104, Compound 375)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1/C21H25N7O2/c1-13(2)28-21(23-12-24-28)16-11-26-8-9-30-18-10-14(5-6-15(18)20(26)25-16)27-7-3-4-17(27)19(22)29/h5-6,10-13,17H,3-4,7-9H2,1-2H3,(H2,22,29)/t17-/s2
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0.0300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149553
PNG
(CHEMBL3770306)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CC[C@H]1C(N)=O |r|
Show InChI InChI=1/C20H23N7O2/c1-12(2)27-20(22-11-23-27)15-10-25-7-8-29-17-9-13(3-4-14(17)19(25)24-15)26-6-5-16(26)18(21)28/h3-4,9-12,16H,5-8H2,1-2H3,(H2,21,28)/t16-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149482
PNG
(CHEMBL3770709)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1/C20H24N8O2/c1-12(2)28-20(23-11-24-28)14-10-26-6-7-30-16-8-17(22-9-13(16)19(26)25-14)27-5-3-4-15(27)18(21)29/h8-12,15H,3-7H2,1-2H3,(H2,21,29)/t15-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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<0.200n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149483
PNG
(CHEMBL3770325)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N(C)CC(N)=O
Show InChI InChI=1S/C18H22N8O2/c1-11(2)26-18(21-10-22-26)13-8-25-4-5-28-14-6-16(24(3)9-15(19)27)20-7-12(14)17(25)23-13/h6-8,10-11H,4-5,9H2,1-3H3,(H2,19,27)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149548
PNG
(CHEMBL3771364 | US8242104, Compound 436)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(O[C@@H](C)C(N)=O)ccc3-c2n1 |r|
Show InChI InChI=1/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149476
PNG
(CHEMBL3770717)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC[C@H]1C(N)=O |r|
Show InChI InChI=1/C22H27N7O2/c1-14(2)29-22(24-13-25-29)17-12-27-9-10-31-19-11-15(6-7-16(19)21(27)26-17)28-8-4-3-5-18(28)20(23)30/h6-7,11-14,18H,3-5,8-10H2,1-2H3,(H2,23,30)/t18-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149554
PNG
(CHEMBL3770140)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(OCC(N)=O)ccc3-c2n1
Show InChI InChI=1S/C18H20N6O3/c1-11(2)24-18(20-10-21-24)14-8-23-5-6-26-15-7-12(27-9-16(19)25)3-4-13(15)17(23)22-14/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434806
PNG
(2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-y...)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149465
PNG
(CHEMBL3769854)
Show SMILES CC[C@H](Oc1ccc2-c3nc(cn3CCOc2c1)-c1ncnn1C(C)C)C(N)=O |r|
Show InChI InChI=1/C20H24N6O3/c1-4-16(18(21)27)29-13-5-6-14-17(9-13)28-8-7-25-10-15(24-19(14)25)20-22-11-23-26(20)12(2)3/h5-6,9-12,16H,4,7-8H2,1-3H3,(H2,21,27)/t16-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149546
PNG
(CHEMBL3769966)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(OCC(N)=O)ncc3-c2n1
Show InChI InChI=1S/C17H19N7O3/c1-10(2)24-17(20-9-21-24)12-7-23-3-4-26-13-5-15(27-8-14(18)25)19-6-11(13)16(23)22-12/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,25)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149545
PNG
(CHEMBL3770824)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(O[C@@H](C)C(N)=O)ncc3-c2n1 |r|
Show InChI InChI=1/C18H21N7O3/c1-10(2)25-18(21-9-22-25)13-8-24-4-5-27-14-6-15(28-11(3)16(19)26)20-7-12(14)17(24)23-13/h6-11H,4-5H2,1-3H3,(H2,19,26)/t11-/s2
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149550
PNG
(CHEMBL3770332)
Show SMILES COC(=O)Nc1ccc2-c3sc(cc3CCOc2c1)-c1nncn1-c1ccccc1Cl
Show InChI InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149543
PNG
(CHEMBL3770630)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(N)ncc3-c2n1
Show InChI InChI=1S/C15H17N7O/c1-9(2)22-15(18-8-19-22)11-7-21-3-4-23-12-5-13(16)17-6-10(12)14(21)20-11/h5-9H,3-4H2,1-2H3,(H2,16,17)
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149479
PNG
(CHEMBL3770092)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N1CCCC1
Show InChI InChI=1S/C19H23N7O/c1-13(2)26-19(21-12-22-26)15-11-25-7-8-27-16-9-17(24-5-3-4-6-24)20-10-14(16)18(25)23-15/h9-13H,3-8H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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1.5n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149544
PNG
(CHEMBL3769972)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(OC(C)(C)C(N)=O)ncc3-c2n1
Show InChI InChI=1S/C19H23N7O3/c1-11(2)26-17(22-10-23-26)13-9-25-5-6-28-14-7-15(29-19(3,4)18(20)27)21-8-12(14)16(25)24-13/h7-11H,5-6H2,1-4H3,(H2,20,27)
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3.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149480
PNG
(CHEMBL3769603)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N1CCC[C@@H]1C(N)=O |r|
Show InChI InChI=1/C20H24N8O2/c1-12(2)28-20(23-11-24-28)14-10-26-6-7-30-16-8-17(22-9-13(16)19(26)25-14)27-5-3-4-15(27)18(21)29/h8-12,15H,3-7H2,1-2H3,(H2,21,29)/t15-/s2
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3.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149551
PNG
(CHEMBL3770615)
Show SMILES COc1cc2OCCn3cc(nc3-c2cn1)-c1ncnn1C(C)C
Show InChI InChI=1S/C16H18N6O2/c1-10(2)22-16(18-9-19-22)12-8-21-4-5-24-13-6-14(23-3)17-7-11(13)15(21)20-12/h6-10H,4-5H2,1-3H3
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3.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149475
PNG
(CHEMBL3770644)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(O[C@H](C)C(N)=O)ccc3-c2n1 |r|
Show InChI InChI=1/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/s2
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3.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149478
PNG
(CHEMBL3769857)
Show SMILES CNC(=O)[C@@H]1CCCN1c1cc2OCCn3cc(nc3-c2cn1)-c1ncnn1C(C)C |r|
Show InChI InChI=1/C21H26N8O2/c1-13(2)29-20(24-12-25-29)15-11-27-7-8-31-17-9-18(23-10-14(17)19(27)26-15)28-6-4-5-16(28)21(30)22-3/h9-13,16H,4-8H2,1-3H3,(H,22,30)/t16-/s2
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30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
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84n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189911
PNG
(CHEMBL3827611)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1)O2 |r|
Show InChI InChI=1/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
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176n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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500n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50189911
PNG
(CHEMBL3827611)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1)O2 |r|
Show InChI InChI=1/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
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519n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
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2.08E+3n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Cathepsin K


(Canis familiaris)
BDBM50395256
PNG
(CHEMBL2163587)
Show SMILES COc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H28N4O3/c1-31-20-8-4-7-15-18-13-28(12-9-19(18)26-21(15)20)23(30)17-6-3-2-5-16(17)22(29)27-24(14-25)10-11-24/h4,7-8,16-17,26H,2-3,5-6,9-13H2,1H3,(H,27,29)/t16-,17-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of dog recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395254
PNG
(CHEMBL2164682)
Show SMILES O=C(NC1(CC1)C#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccccc3c2C1 |r|
Show InChI InChI=1S/C23H26N4O2/c24-14-23(10-11-23)26-21(28)16-6-1-2-7-17(16)22(29)27-12-9-20-18(13-27)15-5-3-4-8-19(15)25-20/h3-5,8,16-17,25H,1-2,6-7,9-13H2,(H,26,28)/t16-,17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 1n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50395236
PNG
(CHEMBL2163360)
Show SMILES O=C(NC1(CC1)C#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ncccc3c2C1 |r|
Show InChI InChI=1S/C22H25N5O2/c23-13-22(8-9-22)26-20(28)15-4-1-2-5-16(15)21(29)27-11-7-18-17(12-27)14-6-3-10-24-19(14)25-18/h3,6,10,15-16H,1-2,4-5,7-9,11-12H2,(H,24,25)(H,26,28)/t15-,16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 1n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395235
PNG
(CHEMBL2164670)
Show SMILES COc1ccccc1C(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1)C#N |r|
Show InChI InChI=1S/C28H33FN4O3/c1-36-26-9-5-4-8-24(26)25(18-30)31-27(34)22-6-2-3-7-23(22)28(35)33-16-14-32(15-17-33)19-20-10-12-21(29)13-11-20/h4-5,8-13,22-23,25H,2-3,6-7,14-17,19H2,1H3,(H,31,34)/t22-,23-,25?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414644
PNG
(CHEMBL555122)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CCN)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1S/C24H30N8O3/c1-24(2,3)19-14-18(32(4)31-19)22(34)28-17(21(33)27-11-10-26)13-15-6-5-7-16(12-15)23-30-29-20(35-23)8-9-25/h5-7,12,14,17H,8-9,11,13,25H2,1-4H3,(H,27,33)(H,28,34)
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n/an/a 1.26n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylat...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395238
PNG
(CHEMBL2163589)
Show SMILES FC(F)(F)Oc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H25F3N4O3/c25-24(26,27)34-19-7-3-6-14-17-12-31(11-8-18(17)29-20(14)19)22(33)16-5-2-1-4-15(16)21(32)30-23(13-28)9-10-23/h3,6-7,15-16,29H,1-2,4-5,8-12H2,(H,30,32)/t15-,16-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395241
PNG
(CHEMBL2163585)
Show SMILES O=C(NC1(CC1)C#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3c(cccc3c2C1)C#N |r|
Show InChI InChI=1S/C24H25N5O2/c25-12-15-4-3-7-16-19-13-29(11-8-20(19)27-21(15)16)23(31)18-6-2-1-5-17(18)22(30)28-24(14-26)9-10-24/h3-4,7,17-18,27H,1-2,5-6,8-11,13H2,(H,28,30)/t17-,18-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395244
PNG
(CHEMBL2163582)
Show SMILES Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H25ClN4O2/c24-18-7-3-6-14-17-12-28(11-8-19(17)26-20(14)18)22(30)16-5-2-1-4-15(16)21(29)27-23(13-25)9-10-23/h3,6-7,15-16,26H,1-2,4-5,8-12H2,(H,27,29)/t15-,16-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395228
PNG
(CHEMBL2164674)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1 |r|
Show InChI InChI=1S/C19H23N3O2/c20-10-11-21-18(23)16-7-3-4-8-17(16)19(24)22-12-9-14-5-1-2-6-15(14)13-22/h1-2,5-6,16-17H,3-4,7-9,11-13H2,(H,21,23)/t16-,17-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM50414641
PNG
(CHEMBL554065)
Show SMILES COCc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1S/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414643
PNG
(CHEMBL557455)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CN)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-7,10,12,16H,9,11,13,25H2,1-4H3,(H,26,32)(H,27,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50414636
PNG
(CHEMBL559880)
Show SMILES O=C(NCC#N)C(Cc1cccc(c1)-c1nncs1)NC(=O)c1ccccc1
Show InChI InChI=1S/C20H17N5O2S/c21-9-10-22-19(27)17(24-18(26)15-6-2-1-3-7-15)12-14-5-4-8-16(11-14)20-25-23-13-28-20/h1-8,11,13,17H,10,12H2,(H,22,27)(H,24,26)
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n/an/a 2.51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395243
PNG
(CHEMBL2163583)
Show SMILES Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H28N4O2/c1-15-5-4-8-16-19-13-28(12-9-20(19)26-21(15)16)23(30)18-7-3-2-6-17(18)22(29)27-24(14-25)10-11-24/h4-5,8,17-18,26H,2-3,6-7,9-13H2,1H3,(H,27,29)/t17-,18-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395250
PNG
(CHEMBL2164687)
Show SMILES Clc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H25ClN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395251
PNG
(CHEMBL2164686)
Show SMILES Cn1c2CCN(Cc2c2c(F)c(F)ccc12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H26F2N4O2/c1-29-18-8-11-30(12-16(18)20-19(29)7-6-17(25)21(20)26)23(32)15-5-3-2-4-14(15)22(31)28-24(13-27)9-10-24/h6-7,14-15H,2-5,8-12H2,1H3,(H,28,31)/t14-,15-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395234
PNG
(CHEMBL2164669)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC(C#N)c1ccccc1 |r|
Show InChI InChI=1S/C26H29FN4O2/c27-20-10-12-21(13-11-20)30-14-16-31(17-15-30)26(33)23-9-5-4-8-22(23)25(32)29-24(18-28)19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-17H2,(H,29,32)/t22-,23-,24?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50397138
PNG
(CHEMBL2172003)
Show SMILES COc1cc(ccc1C1CC1)N1CCN([C@H](C)C1)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H36N4O3/c1-18-16-30(20-9-10-21(19-7-8-19)24(15-20)34-2)13-14-31(18)26(33)23-6-4-3-5-22(23)25(32)29-27(17-28)11-12-27/h9-10,15,18-19,22-23H,3-8,11-14,16H2,1-2H3,(H,29,32)/t18-,22-,23-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay


J Med Chem 55: 8827-37 (2012)


Article DOI: 10.1021/jm301119s
BindingDB Entry DOI: 10.7270/Q2HX1DS7
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM50414640
PNG
(CHEMBL562844)
Show SMILES Cc1nnc(s1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1S/C23H27N7O2S/c1-14-27-28-22(33-14)16-8-6-7-15(11-16)12-17(20(31)25-10-9-24)26-21(32)18-13-19(23(2,3)4)29-30(18)5/h6-8,11,13,17H,10,12H2,1-5H3,(H,25,31)(H,26,32)
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n/an/a 3.16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414641
PNG
(CHEMBL554065)
Show SMILES COCc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1S/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)
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n/an/a 3.98n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
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