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PubMed code 20092323

Compile data set for download or QSAR
Found 23 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


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 230n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a 390n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 540n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50185084
PNG
(2-(3,4-dimethoxybenzamido)-4,5,6,7-tetrahydrobenzo...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1sc2CCCCc2c1C(N)=O
Show InChI InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a 1.04E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
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))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.29E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4621
PNG
(Anilinoquinazoline deriv. 4 | CHEMBL150315 | N-(4-...)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18/h3-8H,1-2H3,(H,19,20,21)
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n/an/a 1.41E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 in human A498 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
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))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 2.26E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a>3.10E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a 3.96E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a 4.03E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 4.12E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
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))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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Article
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n/an/a 5.63E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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UniChem

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Article
PubMed
n/an/a 1.18E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 in human A498 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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PubMed
n/an/a 1.60E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 in human A498 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 6.80E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%