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Compile Data Set for Download or QSAR

Found 162 hits with Last Name = 'xue' and Initial = 'jy'   
Target
(Institution)
LigandTarget
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
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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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
PDB

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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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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PubMed
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)

More data for this
Ligand-Target Pair
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 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)

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
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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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132403
PNG
(CHEMBL3633765)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCCCC(=O)NO
PDB

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PubMed
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)

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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PubMed
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)

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
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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132345
PNG
(CHEMBL3633761)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCCCC(=O)NO
PDB

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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
PDB
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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132488
PNG
(CHEMBL3633773)
Show SMILES COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCCCCC(=O)NO
PDB

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AffyNet 
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AffyNet 
PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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)
PDB

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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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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PubMed
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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142838
PNG
(CHEMBL3758697)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23BrN4O4/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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PubMed
n/an/a 12n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132482
PNG
(CHEMBL3633768)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCC(=O)NO
PDB

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PubMed
n/an/a 14n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132389
PNG
(CHEMBL3633764)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCCC(=O)NO
PDB

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PubMed
n/an/a 15n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-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)
PDB

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PubMed
n/an/a 15n/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)

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)
PDB
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n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132344
PNG
(CHEMBL3633760)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCCC(=O)NO
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n/an/a 17n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142865
PNG
(CHEMBL3759279)
Show SMILES COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25ClN4O4/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 18n/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)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50100615
PNG
(E-7050 | E7050 | GOLVATINIB | Golvatinib)
Show SMILES CN1CCN(CC1)C1CCN(CC1)C(=O)Nc1cc(Oc2ccc(NC(=O)C3(CC3)C(=O)Nc3ccc(F)cc3)c(F)c2)ccn1
Show InChI InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
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n/an/a 20n/an/an/an/an/an/a



Jiangsu Key Laboratory of Drug Design and Optimization, Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China. Electronic address: shilei@cpu.edu.cn.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ...


Bioorg Med Chem 22: 4735-44 (2014)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50100627
PNG
(CHEMBL3321901)
Show SMILES Fc1ccc(cc1)-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
Show InChI InChI=1S/C21H14FN5/c22-14-7-5-13(6-8-14)20-26-18-10-9-15(11-19(18)27-20)25-21-16-3-1-2-4-17(16)23-12-24-21/h1-12H,(H,26,27)(H,23,24,25)
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n/an/a 20n/an/an/an/an/an/a



Jiangsu Key Laboratory of Drug Design and Optimization, Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China. Electronic address: shilei@cpu.edu.cn.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric...


Bioorg Med Chem 22: 4735-44 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132487
PNG
(CHEMBL3633772)
Show SMILES COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCCCC(=O)NO
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n/an/a 21n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Beta Glucosidase Almonds


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

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
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n/an/a 26n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142899
PNG
(CHEMBL3759565)
Show SMILES COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23FN4O4/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 29n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142881
PNG
(CHEMBL3759149)
Show SMILES COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23ClN4O4/c1-29-18-12-17-14(11-19(18)30-10-6-2-3-9-20(27)26-28)21(24-13-23-17)25-16-8-5-4-7-15(16)22/h4-5,7-8,11-13,28H,2-3,6,9-10H2,1H3,(H,26,27)(H,23,24,25)
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n/an/a 29n/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)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50055195
PNG
(CHEMBL3323612)
Show SMILES Clc1ccc(cc1Cl)-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
Show InChI InChI=1S/C22H14Cl2N4/c23-16-7-5-13(11-17(16)24)22-27-20-8-6-14(12-21(20)28-22)26-19-9-10-25-18-4-2-1-3-15(18)19/h1-12H,(H,25,26)(H,27,28)
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n/an/a 30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA


Eur J Med Chem 84: 698-707 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142849
PNG
(CHEMBL3758725)
Show SMILES COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCCC(=O)NO
Show InChI InChI=1S/C21H23BrN4O4/c1-29-18-12-17-14(11-19(18)30-10-6-2-3-9-20(27)26-28)21(24-13-23-17)25-16-8-5-4-7-15(16)22/h4-5,7-8,11-13,28H,2-3,6,9-10H2,1H3,(H,26,27)(H,23,24,25)
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n/an/a 31n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142799
PNG
(CHEMBL3759313)
Show SMILES COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25FN4O4/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 32n/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)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA


Eur J Med Chem 84: 698-707 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50100615
PNG
(E-7050 | E7050 | GOLVATINIB | Golvatinib)
Show SMILES CN1CCN(CC1)C1CCN(CC1)C(=O)Nc1cc(Oc2ccc(NC(=O)C3(CC3)C(=O)Nc3ccc(F)cc3)c(F)c2)ccn1
Show InChI InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
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n/an/a 40n/an/an/an/an/an/a



Jiangsu Key Laboratory of Drug Design and Optimization, Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China. Electronic address: shilei@cpu.edu.cn.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric...


Bioorg Med Chem 22: 4735-44 (2014)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50100627
PNG
(CHEMBL3321901)
Show SMILES Fc1ccc(cc1)-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
Show InChI InChI=1S/C21H14FN5/c22-14-7-5-13(6-8-14)20-26-18-10-9-15(11-19(18)27-20)25-21-16-3-1-2-4-17(16)23-12-24-21/h1-12H,(H,26,27)(H,23,24,25)
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n/an/a 50n/an/an/an/an/an/a



Jiangsu Key Laboratory of Drug Design and Optimization, Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China. Electronic address: shilei@cpu.edu.cn.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ...


Bioorg Med Chem 22: 4735-44 (2014)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
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n/an/a 54n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incu...


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

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132486
PNG
(CHEMBL3633771)
Show SMILES COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCCC(=O)NO
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n/an/a 57n/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)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50142843
PNG
(CHEMBL3758940)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)NO
Show InChI InChI=1S/C20H21BrN4O4/c1-28-17-11-16-15(10-18(17)29-9-3-2-4-19(26)25-27)20(23-12-22-16)24-14-7-5-13(21)6-8-14/h5-8,10-12,27H,2-4,9H2,1H3,(H,25,26)(H,22,23,24)
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n/an/a 59n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incu...


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

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
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n/an/a 62n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Effective concentration required for prostanoid EP4 receptor activity was determined


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

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142843
PNG
(CHEMBL3758940)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)NO
Show InChI InChI=1S/C20H21BrN4O4/c1-28-17-11-16-15(10-18(17)29-9-3-2-4-19(26)25-27)20(23-12-22-16)24-14-7-5-13(21)6-8-14/h5-8,10-12,27H,2-4,9H2,1H3,(H,25,26)(H,22,23,24)
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n/an/a 68n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50142851
PNG
(CHEMBL3759868)
Show SMILES COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCC(=O)NO
Show InChI InChI=1S/C20H21BrN4O4/c1-28-17-11-16-13(10-18(17)29-9-5-4-8-19(26)25-27)20(23-12-22-16)24-15-7-3-2-6-14(15)21/h2-3,6-7,10-12,27H,4-5,8-9H2,1H3,(H,25,26)(H,22,23,24)
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n/an/a 74n/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)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(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 74n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incu...


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

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50055215
PNG
(CHEMBL3323613)
Show SMILES Clc1cc(Cl)cc(c1)-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
Show InChI InChI=1S/C22H14Cl2N4/c23-14-9-13(10-15(24)11-14)22-27-20-6-5-16(12-21(20)28-22)26-19-7-8-25-18-4-2-1-3-17(18)19/h1-12H,(H,25,26)(H,27,28)
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Article
PubMed
n/an/a 80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using ATP/substrate peptide after 1 hr by colorimetric ELISA


Eur J Med Chem 84: 698-707 (2014)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50132484
PNG
(CHEMBL3633769)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
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n/an/a 84n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Effective concentration required for prostanoid EP4 receptor activity was determined


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

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132480
PNG
(CHEMBL3633767)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCC(=O)NO
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n/an/a 86n/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)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50100624
PNG
(CHEMBL3321904)
Show SMILES Clc1ccc(cc1)-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
Show InChI InChI=1S/C21H14ClN5/c22-14-7-5-13(6-8-14)20-26-18-10-9-15(11-19(18)27-20)25-21-16-3-1-2-4-17(16)23-12-24-21/h1-12H,(H,26,27)(H,23,24,25)
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n/an/a 90n/an/an/an/an/an/a



Jiangsu Key Laboratory of Drug Design and Optimization, Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China. Electronic address: shilei@cpu.edu.cn.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric...


Bioorg Med Chem 22: 4735-44 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132347
PNG
(CHEMBL3633763)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCC(=O)NO
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n/an/a 97n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 4


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

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50142844
PNG
(CHEMBL3759232)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCC(=O)NO
Show InChI InChI=1S/C19H19BrN4O4/c1-27-16-10-15-14(9-17(16)28-8-2-3-18(25)24-26)19(22-11-21-15)23-13-6-4-12(20)5-7-13/h4-7,9-11,26H,2-3,8H2,1H3,(H,24,25)(H,21,22,23)
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n/an/a 98n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incu...


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

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50132482
PNG
(CHEMBL3633768)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCC(=O)NO
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n/an/a 115n/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)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50132343
PNG
(CHEMBL3633759)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCC(=O)NO
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PubMed
n/an/a 121n/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)

More data for this
Ligand-Target Pair
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