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Compile Data Set for Download or QSAR

Found 484 hits with Last Name = 'peng' and Initial = 'w'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 1 (62 to 344) (unknown origin) expressed in baculovirus expression system by radiometric ass...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 3 (1 to 309) (unknown origin) expressed in baculovirus expression system by radiometric assa...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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18n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 2 (1 to 403) (unknown origin) expressed in baculovirus expression system by radiometric assa...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50251187
PNG
(1-(4-(O-beta-D-Glucopyranosyl) benzylidene) methox...)
Show SMILES CO\N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C14H19NO7/c1-20-15-6-8-2-4-9(5-3-8)21-14-13(19)12(18)11(17)10(7-16)22-14/h2-6,10-14,16-19H,7H2,1H3/b15-6-/t10-,11-,12+,13-,14-/m1/s1
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130n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Eur J Med Chem 43: 166-73 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.018
BindingDB Entry DOI: 10.7270/Q2DF6S3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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450n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Eur J Med Chem 43: 166-73 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.018
BindingDB Entry DOI: 10.7270/Q2DF6S3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50245887
PNG
(4-((2S,3R,4R,5R)-3,4,5-trihydroxy-tetrahydro-2H-py...)
Show SMILES O[C@@H]1CO[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C12H14O6/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-5,9-12,14-16H,6H2/t9-,10-,11-,12+/m1/s1
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510n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Eur J Med Chem 43: 166-73 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.018
BindingDB Entry DOI: 10.7270/Q2DF6S3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50245886
PNG
(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet...)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
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730n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Eur J Med Chem 43: 166-73 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.018
BindingDB Entry DOI: 10.7270/Q2DF6S3Z
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50300123
PNG
(2-(4-Formylphenoxy)ethyl dimethyl phosphate | CHEM...)
Show SMILES COP(=O)(OC)OCCOc1ccc(C=O)cc1
Show InChI InChI=1S/C11H15O6P/c1-14-18(13,15-2)17-8-7-16-11-5-3-10(9-12)4-6-11/h3-6,9H,7-8H2,1-2H3
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3.68E+4n/an/an/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis


Eur J Med Chem 45: 639-46 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.007
BindingDB Entry DOI: 10.7270/Q2348M9F
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50206197
PNG
(CHEMBL235565 | methyl 2-(2-(4-formylphenoxy)acetam...)
Show SMILES COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C=O)cc1 |w:4.4|
Show InChI InChI=1S/C21H20N2O5/c1-27-21(26)19(10-15-11-22-18-5-3-2-4-17(15)18)23-20(25)13-28-16-8-6-14(12-24)7-9-16/h2-9,11-12,19,22H,10,13H2,1H3,(H,23,25)
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5.40E+4n/an/an/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis


Eur J Med Chem 45: 639-46 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.007
BindingDB Entry DOI: 10.7270/Q2348M9F
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50206195
PNG
(CHEMBL232590 | methyl 2-(2-(4-formylphenoxy)acetam...)
Show SMILES COC(=O)CNC(=O)COc1ccc(C=O)cc1
Show InChI InChI=1S/C12H13NO5/c1-17-12(16)6-13-11(15)8-18-10-4-2-9(7-14)3-5-10/h2-5,7H,6,8H2,1H3,(H,13,15)
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1.17E+5n/an/an/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis


Eur J Med Chem 45: 639-46 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.007
BindingDB Entry DOI: 10.7270/Q2348M9F
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50206194
PNG
(CHEMBL394901 | methyl 2-(2-(4-formylphenoxy)acetam...)
Show SMILES COC(=O)C(C)NC(=O)COc1ccc(C=O)cc1 |w:4.4|
Show InChI InChI=1S/C13H15NO5/c1-9(13(17)18-2)14-12(16)8-19-11-5-3-10(7-15)4-6-11/h3-7,9H,8H2,1-2H3,(H,14,16)
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1.25E+5n/an/an/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis


Eur J Med Chem 45: 639-46 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.007
BindingDB Entry DOI: 10.7270/Q2348M9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50425862
PNG
(CHEMBL2312654)
Show SMILES CN(C)C1CCC(CC1)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cc(C)no1 |(9.04,-43.08,;10.39,-42.35,;11.7,-43.16,;10.44,-40.81,;9.13,-40,;9.18,-38.46,;10.53,-37.74,;11.85,-38.53,;11.8,-40.08,;10.57,-36.2,;9.81,-34.87,;8.27,-34.86,;7.51,-33.53,;5.96,-33.52,;5.2,-32.19,;5.97,-30.85,;5.21,-29.52,;5.98,-28.19,;3.67,-29.52,;2.89,-30.86,;1.35,-30.86,;3.66,-32.19,;8.27,-32.2,;9.8,-32.19,;10.58,-33.53,;12.11,-33.53,;12.6,-34.99,;14.14,-34.99,;15.06,-36.23,;14.61,-33.52,;13.35,-32.62,)|
Show InChI InChI=1S/C22H26Cl2N6O/c1-13-8-20(31-29-13)19-12-25-22(27-17-10-14(23)9-15(24)11-17)28-21(19)26-16-4-6-18(7-5-16)30(2)3/h8-12,16,18H,4-7H2,1-3H3,(H2,25,26,27,28)
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP


Bioorg Med Chem Lett 23: 1051-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.028
BindingDB Entry DOI: 10.7270/Q2XW4M38
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50142796
PNG
(CHEMBL3759186)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 1.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorometric assay


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50425864
PNG
(CHEMBL2312649)
Show SMILES CN(C)C1CCC(CC1)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1 |(47.36,-51.36,;48.9,-51.37,;49.67,-52.7,;49.68,-50.04,;48.92,-48.7,;49.7,-47.37,;51.23,-47.39,;52.01,-48.71,;51.22,-50.05,;52,-46.06,;51.24,-44.72,;49.7,-44.72,;48.94,-43.38,;47.4,-43.38,;46.63,-42.04,;47.41,-40.71,;46.64,-39.37,;47.41,-38.04,;45.1,-39.37,;44.33,-40.71,;42.79,-40.71,;45.1,-42.04,;49.7,-42.05,;51.24,-42.05,;52.01,-43.39,;53.55,-43.39,;54.32,-44.72,;54.32,-42.06,;55.86,-42.06,;56.62,-43.39,;58.16,-43.4,;58.94,-42.07,;60.48,-42.08,;58.17,-40.73,;56.62,-40.72,)|
Show InChI InChI=1S/C25H35Cl2N7O/c1-33(2)21-6-4-18(5-7-21)29-23-22(24(35)30-19-8-10-34(3)11-9-19)15-28-25(32-23)31-20-13-16(26)12-17(27)14-20/h12-15,18-19,21H,4-11H2,1-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP


Bioorg Med Chem Lett 23: 1051-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.028
BindingDB Entry DOI: 10.7270/Q2XW4M38
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 2n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3K alpha by scintillation proximity radiometric assay


Eur J Med Chem 108: 644-54 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))
BDBM50142796
PNG
(CHEMBL3759186)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 2.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorom...


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H22Cl2N4O4/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 2.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta Glucosidase from Almonds


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PI3K beta (unknown origin) after 1 hr by ADP-Glo luminescent assay


Eur J Med Chem 108: 644-54 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NQ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3K delta by scintillation proximity radiometric assay


Eur J Med Chem 108: 644-54 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NQ5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50425870
PNG
(CHEMBL2311550)
Show SMILES CC[C@@H](CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1 |r|
Show InChI InChI=1S/C21H28Cl2N6O2/c1-3-15(12-30)25-19-18(20(31)26-16-4-6-29(2)7-5-16)11-24-21(28-19)27-17-9-13(22)8-14(23)10-17/h8-11,15-16,30H,3-7,12H2,1-2H3,(H,26,31)(H2,24,25,27,28)/t15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP


Bioorg Med Chem Lett 23: 1051-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.028
BindingDB Entry DOI: 10.7270/Q2XW4M38
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50142857
PNG
(CHEMBL3758839)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25ClN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 3.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorom...


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50142796
PNG
(CHEMBL3759186)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 3.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorometric assay


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H22Cl2N4O4/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 3.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Beta Glucosidase from Almonds


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant mouse Aurora A expressed in Sf9 cells using biotin-GLRRASLG as peptide substrate by [gamma-33S]ATP binding assay


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50148942
PNG
(CHEMBL3769902)
Show SMILES Nc1ncc(cn1)-c1nc(N2CCOCC2)c2ccc(Nc3cccnc3C#N)cc2n1
Show InChI InChI=1S/C22H19N9O/c23-11-19-17(2-1-5-25-19)28-15-3-4-16-18(10-15)29-20(14-12-26-22(24)27-13-14)30-21(16)31-6-8-32-9-7-31/h1-5,10,12-13,28H,6-9H2,(H2,24,26,27)
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n/an/a 4.20n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay


Eur J Med Chem 108: 644-54 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NQ5
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50132403
PNG
(CHEMBL3633765)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23BrN4O4/c1-29-18-12-17-16(11-19(18)30-9-4-2-3-8-20(27)26-28)21(24-13-23-17)25-15-7-5-6-14(22)10-15/h5-7,10-13,28H,2-4,8-9H2,1H3,(H,26,27)(H,23,24,25)
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n/an/a 4.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Beta Glucosidase from Almonds


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50142796
PNG
(CHEMBL3759186)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 4.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorometric assay


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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n/an/a 4.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 23: 865-73 (1980)


BindingDB Entry DOI: 10.7270/Q2542QTR
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004231
PNG
(CHEMBL3237167)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H25N9O2S/c1-13-11-17(26-25-13)22-16-12-18(28-9-7-27(2)8-10-28)24-19(23-16)21-14-3-5-15(6-4-14)31(20,29)30/h3-6,11-12H,7-10H2,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26)
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n/an/a 5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H22Cl2N4O4/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 5.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against metabotropic glutamate receptor 5 (mGluR5)


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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n/an/a 5.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 23: 865-73 (1980)


BindingDB Entry DOI: 10.7270/Q2542QTR
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50132345
PNG
(CHEMBL3633761)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23ClN4O4/c1-29-18-12-17-16(11-19(18)30-9-4-2-3-8-20(27)26-28)21(24-13-23-17)25-15-7-5-6-14(22)10-15/h5-7,10-13,28H,2-4,8-9H2,1H3,(H,26,27)(H,23,24,25)
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n/an/a 5.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity for prostanoid EP4 receptor


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 5.80n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay


Eur J Med Chem 108: 644-54 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50425871
PNG
(CHEMBL2312651)
Show SMILES CN1CCC(CC1)NC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1N[C@H]1CCCCNC1=O |r|
Show InChI InChI=1S/C23H29Cl2N7O2/c1-32-8-5-16(6-9-32)28-21(33)18-13-27-23(29-17-11-14(24)10-15(25)12-17)31-20(18)30-19-4-2-3-7-26-22(19)34/h10-13,16,19H,2-9H2,1H3,(H,26,34)(H,28,33)(H2,27,29,30,31)/t19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP


Bioorg Med Chem Lett 23: 1051-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.028
BindingDB Entry DOI: 10.7270/Q2XW4M38
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H22Cl2N4O4/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 6.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Beta Glucosidase from Almonds


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50319377
PNG
(CHEMBL1082846 | N-ethyl-N-(4-(8-(piperidin-1-yl)oc...)
Show SMILES CCN(CC)Cc1ccc(OCCCCCCCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H42N2O/c1-3-25(4-2)22-23-14-16-24(17-15-23)27-21-13-8-6-5-7-10-18-26-19-11-9-12-20-26/h14-17H,3-13,18-22H2,1-2H3
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n/an/a 7.30n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE after 15 mins by Ellman's method


Bioorg Med Chem Lett 20: 3254-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.059
BindingDB Entry DOI: 10.7270/Q2QC03P4
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004234
PNG
(CHEMBL3237169)
Show SMILES COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(n2)N2CCN(C)CC2)cc1Cl
Show InChI InChI=1S/C21H25ClN8O2/c1-13-10-18(28-27-13)24-17-12-19(30-8-6-29(2)7-9-30)26-21(25-17)23-14-4-5-15(16(22)11-14)20(31)32-3/h4-5,10-12H,6-9H2,1-3H3,(H3,23,24,25,26,27,28)
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n/an/a 7.70n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004230
PNG
(CHEMBL3237166)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C20H23N9/c1-14-11-18(27-26-14)23-17-12-19(29-9-7-28(2)8-10-29)25-20(24-17)22-16-5-3-15(13-21)4-6-16/h3-6,11-12H,7-10H2,1-2H3,(H3,22,23,24,25,26,27)
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n/an/a 8n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50132488
PNG
(CHEMBL3633773)
Show SMILES COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H22Cl2N4O4/c1-30-18-11-16-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-16)26-17-9-13(22)6-7-15(17)23/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 8.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Beta Glucosidase from Almonds


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50142898
PNG
(CHEMBL3758380)
Show SMILES COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25FN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 8.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorom...


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50142845
PNG
(CHEMBL3759591)
Show SMILES COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-15(12-20(19)31-11-7-3-2-4-10-21(28)27-29)22(25-14-24-18)26-17-9-6-5-8-16(17)23/h5-6,8-9,12-14,29H,2-4,7,10-11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 8.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorom...


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50425872
PNG
(CHEMBL2312650)
Show SMILES CN1CCC(CC1)NC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C22H28Cl2N6O2/c1-30-6-2-16(3-7-30)27-21(31)19-13-25-22(28-18-11-14(23)10-15(24)12-18)29-20(19)26-17-4-8-32-9-5-17/h10-13,16-17H,2-9H2,1H3,(H,27,31)(H2,25,26,28,29)
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP


Bioorg Med Chem Lett 23: 1051-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.028
BindingDB Entry DOI: 10.7270/Q2XW4M38
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50319381
PNG
(8-(4-((diethylamino)methyl)phenoxy)-N,N-dipropyloc...)
Show SMILES CCCN(CCC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
Show InChI InChI=1S/C25H46N2O/c1-5-19-27(20-6-2)21-13-11-9-10-12-14-22-28-25-17-15-24(16-18-25)23-26(7-3)8-4/h15-18H,5-14,19-23H2,1-4H3
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n/an/a 9.10n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE after 15 mins by Ellman's method


Bioorg Med Chem Lett 20: 3254-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.059
BindingDB Entry DOI: 10.7270/Q2QC03P4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50425863
PNG
(CHEMBL2312652)
Show SMILES CN1CCC(CC1)NC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1N[C@@H]1COC[C@H]1O |r|
Show InChI InChI=1S/C21H26Cl2N6O3/c1-29-4-2-14(3-5-29)25-20(31)16-9-24-21(26-15-7-12(22)6-13(23)8-15)28-19(16)27-17-10-32-11-18(17)30/h6-9,14,17-18,30H,2-5,10-11H2,1H3,(H,25,31)(H2,24,26,27,28)/t17-,18-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP


Bioorg Med Chem Lett 23: 1051-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.028
BindingDB Entry DOI: 10.7270/Q2XW4M38
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004222
PNG
(CHEMBL3237187)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Nc2cccc(Cl)c2)n1
Show InChI InChI=1S/C19H23ClN8/c1-13-10-17(26-25-13)22-16-12-18(28-8-6-27(2)7-9-28)24-19(23-16)21-15-5-3-4-14(20)11-15/h3-5,10-12H,6-9H2,1-2H3,(H3,21,22,23,24,25,26)
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n/an/a 10n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50142859
PNG
(CHEMBL3759261)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23ClN4O4/c1-29-18-12-17-16(11-19(18)30-10-4-2-3-5-20(27)26-28)21(24-13-23-17)25-15-8-6-14(22)7-9-15/h6-9,11-13,28H,2-5,10H2,1H3,(H,26,27)(H,23,24,25)
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorom...


Eur J Med Chem 109: 1-12 (2016)


BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50319378
PNG
(CHEMBL1082847 | N-ethyl-N-(4-(8-(4-methylpiperazin...)
Show SMILES CCN(CC)Cc1ccc(OCCCCCCCCN2CCN(C)CC2)cc1
Show InChI InChI=1S/C24H43N3O/c1-4-26(5-2)22-23-12-14-24(15-13-23)28-21-11-9-7-6-8-10-16-27-19-17-25(3)18-20-27/h12-15H,4-11,16-22H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE after 15 mins by Ellman's method


Bioorg Med Chem Lett 20: 3254-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.059
BindingDB Entry DOI: 10.7270/Q2QC03P4
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004232
PNG
(CHEMBL3237168)
Show SMILES Cc1cc(Nc2cc(nc(Nc3ccc(cc3)[N+]([O-])=O)n2)N2CCOCC2)n[nH]1
Show InChI InChI=1S/C18H20N8O3/c1-12-10-16(24-23-12)20-15-11-17(25-6-8-29-9-7-25)22-18(21-15)19-13-2-4-14(5-3-13)26(27)28/h2-5,10-11H,6-9H2,1H3,(H3,19,20,21,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149057
PNG
(CHEMBL3771212)
Show SMILES Nc1ncc(cn1)-c1nc(N2CCOCC2)c2ccc(Nc3ccc[n+]([O-])c3)cc2n1
Show InChI InChI=1S/C21H20N8O2/c22-21-23-11-14(12-24-21)19-26-18-10-15(25-16-2-1-5-29(30)13-16)3-4-17(18)20(27-19)28-6-8-31-9-7-28/h1-5,10-13,25H,6-9H2,(H2,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate after 1 hr by kinase-Glo luminescent assay


Eur J Med Chem 108: 644-54 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NQ5
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 12n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta Glucosidase from Almonds


Bioorg Med Chem Lett 25: 5137-41 (2015)


BindingDB Entry DOI: 10.7270/Q2CN75QQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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