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PubMed code 25440879

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified PI3Kalpha (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 6n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified C-Raf (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 12n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified B-Raf (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a 27n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified PI3Kalpha (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a 770n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified mTOR (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a 2.30E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified FLT3 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a 5.60E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified KIT (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a 6.50E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified C-Raf (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a 7.00E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified PDGFRbeta (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified KDR (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified VEGFR (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified EGFR (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50035526
PNG
(CHEMBL3343621)
Show SMILES Cc1cc(\C=N\NC(=O)Nc2ccc(cc2)-c2nc(N3CCOCC3)c3sccc3n2)cc(C)c1O
Show InChI InChI=1S/C26H26N6O3S/c1-16-13-18(14-17(2)22(16)33)15-27-31-26(34)28-20-5-3-19(4-6-20)24-29-21-7-12-36-23(21)25(30-24)32-8-10-35-11-9-32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,28,31,34)/b27-15+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of purified B-Raf (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay


Eur J Med Chem 87: 782-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.022
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%