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PubMed code 25794791

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
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50135141
PNG
(6-[(2,5-Dichloro-phenylamino)-methyl]-pyrido[2,3-d...)
Show SMILES Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Show InChI InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
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PubMed
 6.30n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pneumocystis carinii DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50135141
PNG
(6-[(2,5-Dichloro-phenylamino)-methyl]-pyrido[2,3-d...)
Show SMILES Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Show InChI InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
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 24n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))		BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of adenosine kinase (unknown origin)

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 7n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAK...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELV...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 17n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 19n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR by spectrophotometric assay

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50073942
PNG
(CHEMBL3409483)
Show SMILES [O-][S+]1CCN(Cc2ccc(o2)-c2cc3c(Nc4ccc(OCc5cccc(F)c5)cc4)ncnc3cn2)CC1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-3-1-2-20(14-21)18-37-23-6-4-22(5-7-23)34-29-25-15-26(31-16-27(25)32-19-33-29)28-9-8-24(38-28)17-35-10-12-39(36)13-11-35/h1-9,14-16,19H,10-13,17-18H2,(H,32,33,34)
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n/an/a 21n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELV...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50073942
PNG
(CHEMBL3409483)
Show SMILES [O-][S+]1CCN(Cc2ccc(o2)-c2cc3c(Nc4ccc(OCc5cccc(F)c5)cc4)ncnc3cn2)CC1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-3-1-2-20(14-21)18-37-23-6-4-22(5-7-23)34-29-25-15-26(31-16-27(25)32-19-33-29)28-9-8-24(38-28)17-35-10-12-39(36)13-11-35/h1-9,14-16,19H,10-13,17-18H2,(H,32,33,34)
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n/an/a 23n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAK...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50073941
PNG
(CHEMBL3409484)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cn1
Show InChI InChI=1S/C28H27N5O4S/c1-38(34,35)14-13-29-16-23-11-12-27(37-23)25-15-24-26(17-30-25)31-19-32-28(24)33-21-7-9-22(10-8-21)36-18-20-5-3-2-4-6-20/h2-12,15,17,19,29H,13-14,16,18H2,1H3,(H,31,32,33)
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n/an/a 25n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAK...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50073941
PNG
(CHEMBL3409484)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cn1
Show InChI InChI=1S/C28H27N5O4S/c1-38(34,35)14-13-29-16-23-11-12-27(37-23)25-15-24-26(17-30-25)31-19-32-28(24)33-21-7-9-22(10-8-21)36-18-20-5-3-2-4-6-20/h2-12,15,17,19,29H,13-14,16,18H2,1H3,(H,31,32,33)
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n/an/a 26n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELV...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50073943
PNG
(CHEMBL3409482)
Show SMILES CN(CCO)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C24H23N7O/c1-30(9-10-32)23-12-20-21(14-25-23)26-16-27-24(20)29-19-7-8-22-18(11-19)13-28-31(22)15-17-5-3-2-4-6-17/h2-8,11-14,16,32H,9-10,15H2,1H3,(H,26,27,29)
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n/an/a 30n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELV...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50073943
PNG
(CHEMBL3409482)
Show SMILES CN(CCO)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C24H23N7O/c1-30(9-10-32)23-12-20-21(14-25-23)26-16-27-24(20)29-19-7-8-22-18(11-19)13-28-31(22)15-17-5-3-2-4-6-17/h2-8,11-14,16,32H,9-10,15H2,1H3,(H,26,27,29)
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n/an/a 36n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAK...

Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%