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Compile Data Set for Download or QSAR

Found 205 hits with Last Name = 'sartini' 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
Adenosine deaminase


(Bos taurus (bovine))
BDBM28388
PNG
(3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C20H15F3N6O2/c21-20(22,23)13-3-7-15(8-4-13)27-19(31)26-14-5-1-12(2-6-14)9-29-10-16-17(28-29)24-11-25-18(16)30/h1-8,10-11H,9H2,(H2,26,27,31)(H,24,25,28,30)
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160 -39.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28383
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)14-5-3-13(4-6-14)18(29)26-15-7-1-12(2-8-15)9-28-10-16-17(27-28)24-11-25-19(16)30/h1-8,10-11H,9H2,(H,26,29)(H,24,25,27,30)
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510 -36.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28382
PNG
(4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyri...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C19H14FN5O2/c20-14-5-3-13(4-6-14)18(26)23-15-7-1-12(2-8-15)9-25-10-16-17(24-25)21-11-22-19(16)27/h1-8,10-11H,9H2,(H,23,26)(H,21,22,24,27)
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960 -34.9n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
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1.14E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28387
PNG
(1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[...)
Show SMILES Fc1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C19H15FN6O2/c20-13-3-7-15(8-4-13)24-19(28)23-14-5-1-12(2-6-14)9-26-10-16-17(25-26)21-11-22-18(16)27/h1-8,10-11H,9H2,(H2,23,24,28)(H,21,22,25,27)
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1.15E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28389
PNG
(1-[4-(dimethylamino)phenyl]-3-[4-({4-oxo-2H,4H,5H-...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C21H21N7O2/c1-27(2)17-9-7-16(8-10-17)25-21(30)24-15-5-3-14(4-6-15)11-28-12-18-19(26-28)22-13-23-20(18)29/h3-10,12-13H,11H2,1-2H3,(H2,24,25,30)(H,22,23,26,29)
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2.01E+3 -33.1n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28385
PNG
(3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C19H16N6O2/c26-18-16-11-25(24-17(16)20-12-21-18)10-13-6-8-15(9-7-13)23-19(27)22-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,22,23,27)(H,20,21,24,26)
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2.42E+3 -32.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28380
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1)c1ccccc1
Show InChI InChI=1S/C19H15N5O2/c25-18(14-4-2-1-3-5-14)22-15-8-6-13(7-9-15)10-24-11-16-17(23-24)20-12-21-19(16)26/h1-9,11-12H,10H2,(H,22,25)(H,20,21,23,26)
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1.27E+4 -28.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28381
PNG
(4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyr...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H17N5O3/c1-28-16-8-4-14(5-9-16)19(26)23-15-6-2-13(3-7-15)10-25-11-17-18(24-25)21-12-22-20(17)27/h2-9,11-12H,10H2,1H3,(H,23,26)(H,21,22,24,27)
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1.56E+4 -27.9n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28386
PNG
(1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C20H18N6O3/c1-29-16-8-6-15(7-9-16)24-20(28)23-14-4-2-13(3-5-14)10-26-11-17-18(25-26)21-12-22-19(17)27/h2-9,11-12H,10H2,1H3,(H2,23,24,28)(H,21,22,25,27)
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2.83E+4 -26.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28384
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Cc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H17N5O2/c26-18(10-14-4-2-1-3-5-14)23-16-8-6-15(7-9-16)11-25-12-17-19(24-25)21-13-22-20(17)27/h1-9,12-13H,10-11H2,(H,23,26)(H,21,22,24,27)
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4.79E+4 -25.1n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28392
PNG
(1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyri...)
Show SMILES O=C(NCc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H18N6O2/c27-19-17-12-26(25-18(17)22-13-23-19)11-15-6-8-16(9-7-15)24-20(28)21-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,21,24,28)(H,22,23,25,27)
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8.57E+4 -23.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28391
PNG
(1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyra...)
Show SMILES O=C(Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H22N6O3/c33-25-23-15-32(31-24(23)27-17-28-25)14-18-6-8-20(9-7-18)29-26(34)30-21-10-12-22(13-11-21)35-16-19-4-2-1-3-5-19/h1-13,15,17H,14,16H2,(H2,29,30,34)(H,27,28,31,33)
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1.08E+5 -23.0n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28390
PNG
(1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[...)
Show SMILES O=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C26H22N6O2/c33-25-23-16-32(31-24(23)27-17-28-25)15-20-8-12-22(13-9-20)30-26(34)29-21-10-6-19(7-11-21)14-18-4-2-1-3-5-18/h1-13,16-17H,14-15H2,(H2,29,30,34)(H,27,28,31,33)
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1.86E+5 -21.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRbeta by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human CDK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human AurA kinase by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human Akt1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292729
PNG
((7R,8R)-N-(3-iodophenyl)-7,8-bis(methoxymethyl)-7,...)
Show SMILES COC[C@H]1Oc2cc3ncnc(Nc4cccc(I)c4)c3cc2O[C@@H]1COC |r|
Show InChI InChI=1S/C20H20IN3O4/c1-25-9-18-19(10-26-2)28-17-8-15-14(7-16(17)27-18)20(23-11-22-15)24-13-5-3-4-12(21)6-13/h3-8,11,18-19H,9-10H2,1-2H3,(H,22,23,24)/t18-,19-/m1/s1
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n/an/a 1.66n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 2n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human MEK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50102093
PNG
((6,7-Dimethoxy-quinazolin-4-yl)-m-tolyl-amine | 6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC
Show InChI InChI=1S/C17H17N3O2/c1-11-5-4-6-12(7-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17/h4-10H,1-3H3,(H,18,19,20)
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n/an/a 4.60n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human FAK by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292731
PNG
((R)-1-((4-(3-chloro-4-fluorophenylamino)-7-methoxy...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CC[C@H](C1)C(N)=O |r|
Show InChI InChI=1S/C21H21ClFN5O2/c1-30-19-8-18-15(6-13(19)10-28-5-4-12(9-28)20(24)29)21(26-11-25-18)27-14-2-3-17(23)16(22)7-14/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H2,24,29)(H,25,26,27)/t12-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4568
PNG
(4-anilinoquinazoline deriv. 10a | N-{4-[(3-bromoph...)
Show SMILES CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H18BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)
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n/an/a 6n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4566
PNG
(4-anilinoquinazoline deriv. 1 | CHEMBL91867 | N-{4...)
Show SMILES CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
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n/an/a 8n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292734
PNG
((S)-2-(((4-(3-chloro-4-fluorophenylamino)-7-methox...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C)[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-6-14-17(8-18(12)29-3)24-10-25-20(14)26-13-4-5-16(22)15(21)7-13/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292732
PNG
((R)-N-((4-(3-chloro-4-fluorophenylamino)-7-methoxy...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C |r|
Show InChI InChI=1S/C23H25ClFN5O2/c1-30-8-4-3-5-20(30)23(31)26-12-14-9-16-19(11-21(14)32-2)27-13-28-22(16)29-15-6-7-18(25)17(24)10-15/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292730
PNG
(CHEMBL460736 | N-(4-(3-bromophenylamino)-1,7-napht...)
Show SMILES CN(N)C\C=C\C(=O)Nc1cc2c(Nc3cccc(Br)c3)ccnc2cn1
Show InChI InChI=1S/C19H19BrN6O/c1-26(21)9-3-6-19(27)25-18-11-15-16(7-8-22-17(15)12-23-18)24-14-5-2-4-13(20)10-14/h2-8,10-12H,9,21H2,1H3,(H,22,24)(H,23,25,27)/b6-3+
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n/an/a 8.60n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292733
PNG
((R)-2-(((4-(3-chloro-4-fluorophenylamino)-7-methox...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C)[C@H](C)C(N)=O |r|
Show InChI InChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-6-14-17(8-18(12)29-3)24-10-25-20(14)26-13-4-5-16(22)15(21)7-13/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 9.70n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50292728
PNG
((7R,8R)-N-(3-chlorophenyl)-7,8-bis(methoxymethyl)-...)
Show SMILES COC[C@H]1Oc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2O[C@@H]1COC |r|
Show InChI InChI=1S/C20H20ClN3O4/c1-25-9-18-19(10-26-2)28-17-8-15-14(7-16(17)27-18)20(23-11-22-15)24-13-5-3-4-12(21)6-13/h3-8,11,18-19H,9-10H2,1-2H3,(H,22,23,24)/t18-,19-/m1/s1
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n/an/a 10.1n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human RAF1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 17n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 22n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay


Eur J Med Chem 103: 29-43 (2015)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 22n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR


J Med Chem 52: 964-75 (2009)


Article DOI: 10.1021/jm800829v
BindingDB Entry DOI: 10.7270/Q27W6C7Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Dipartimento di Farmacia, UniversitÓ di Pisa, Via Bonanno 6, 56126 Pisa, Italy. Electronic address: susanna.nencetti@farm.unipi.it.

Curated by ChEMBL




Bioorg Med Chem 25: 3068-3076 (2017)


Article DOI: 10.1016/j.bmc.2017.03.056
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 50n/an/an/an/an/an/a



Dipartimento di Farmacia, UniversitÓ di Pisa, Via Bonanno 6, 56126 Pisa, Italy. Electronic address: susanna.nencetti@farm.unipi.it.

Curated by ChEMBL




Bioorg Med Chem 25: 3068-3076 (2017)


Article DOI: 10.1016/j.bmc.2017.03.056
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50334175
PNG
(2-(2,4-dioxo-5-(4-phenoxybenzylidene)thiazolidin-3...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 70n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16240
PNG
(2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]i...)
Show SMILES OC(=O)CN1C(=O)c2c(c(cc3ccccc23)C(O)=O)S1(=O)=O
Show InChI InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
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n/an/a 140n/an/an/an/a6.230



University of Marburg



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...


J Mol Biol 369: 186-97 (2007)


Article DOI: 10.1016/j.jmb.2007.03.021
BindingDB Entry DOI: 10.7270/Q2BK19MR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 170n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50346849
PNG
(CHEMBL1796882)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C3/SC(=O)N(CC(O)=O)C3=O)cc2)cc1
Show InChI InChI=1S/C21H17NO5S/c1-27-17-10-8-15(9-11-17)3-2-14-4-6-16(7-5-14)12-18-20(25)22(13-19(23)24)21(26)28-18/h2-12H,13H2,1H3,(H,23,24)/b3-2+,18-12-
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n/an/a 250n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50346847
PNG
(CHEMBL1796755)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(\C=C\c3ccccc3)cc2)C1=O
Show InChI InChI=1S/C20H15NO4S/c22-18(23)13-21-19(24)17(26-20(21)25)12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,23)/b7-6+,17-12-
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n/an/a 270n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50346854
PNG
(CHEMBL1796887)
Show SMILES OC(=O)CN1C(=O)S\C(=C/C=C/c2ccc(cc2)C(F)(F)F)C1=O
Show InChI InChI=1S/C15H10F3NO4S/c16-15(17,18)10-6-4-9(5-7-10)2-1-3-11-13(22)19(8-12(20)21)14(23)24-11/h1-7H,8H2,(H,20,21)/b2-1+,11-3-
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n/an/a 300n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50346848
PNG
(CHEMBL1796881)
Show SMILES Cc1ccc(\C=C\c2ccc(\C=C3/SC(=O)N(CC(O)=O)C3=O)cc2)cc1
Show InChI InChI=1S/C21H17NO4S/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)12-18-20(25)22(13-19(23)24)21(26)27-18/h2-12H,13H2,1H3,(H,23,24)/b7-6+,18-12-
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n/an/a 350n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16242
PNG
(2-{[4-(carboxymethyl)-3,5,5-trioxo-5-thia-4-azatri...)
Show SMILES OC(=O)COC(=O)c1cc2ccccc2c2C(=O)N(CC(O)=O)S(=O)(=O)c12
Show InChI InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
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n/an/a 550n/an/an/an/a6.230



University of Marburg



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...


J Mol Biol 369: 186-97 (2007)


Article DOI: 10.1016/j.jmb.2007.03.021
BindingDB Entry DOI: 10.7270/Q2BK19MR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50346853
PNG
(CHEMBL1796886)
Show SMILES COc1ccc(\C=C\C=C2/SC(=O)N(CC(O)=O)C2=O)cc1
Show InChI InChI=1S/C15H13NO5S/c1-21-11-7-5-10(6-8-11)3-2-4-12-14(19)16(9-13(17)18)15(20)22-12/h2-8H,9H2,1H3,(H,17,18)/b3-2+,12-4-
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n/an/a 850n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50063975
PNG
(CHEMBL3402596)
Show SMILES CCOC(=O)Cc1cc(-c2ccc(cc2)S(N)(=O)=O)n(c1C)-c1cccc(F)c1
Show InChI InChI=1S/C21H21FN2O4S/c1-3-28-21(25)12-16-11-20(15-7-9-19(10-8-15)29(23,26)27)24(14(16)2)18-6-4-5-17(22)13-18/h4-11,13H,3,12H2,1-2H3,(H2,23,26,27)
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n/an/a 920n/an/an/an/an/an/a



Universit£ degli Studi di Roma 'La Sapienza'

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using PGEH2 as substrate after 10 mins by EIA


Bioorg Med Chem 23: 810-20 (2015)


Article DOI: 10.1016/j.bmc.2014.12.041
BindingDB Entry DOI: 10.7270/Q2NV9KZ4
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50339514
PNG
((+/-)-6-Ethyl-6-[4-[(2-chlorophenylthio)methyl]phe...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccccc2Cl)cc1
Show InChI InChI=1S/C27H22ClNO2S/c1-2-27(20-15-13-19(14-16-20)18-32-25-12-6-3-8-21(25)28)26(30)23-10-7-17-29(23)22-9-4-5-11-24(22)31-27/h3-17H,2,18H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universita` di Siena

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase


J Med Chem 54: 1401-20 (2011)


Article DOI: 10.1021/jm101438u
BindingDB Entry DOI: 10.7270/Q2XD120B
More data for this
Ligand-Target Pair
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