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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50049176   
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))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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 rat hippocampal Gamma-aminobutyric acid type B receptor (weak agonist)


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50235696
PNG
(CHEMBL4060383)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-14(23-19(17)25-20(22)24-18)6-3-7-15(16)26-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H5,21,22,23,24,25)
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n/an/a 120n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50235700
PNG
(CHEMBL4096329)
Show SMILES COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5OS/c1-23-9-5-7-10(8-6-9)24-12-4-2-3-11-13(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 140n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50235695
PNG
(CHEMBL4087709)
Show SMILES COc1cc2cnnc(Nc3ccc(Cl)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O2/c1-22-14-5-9-8-19-21-16(11(9)7-15(14)23-2)20-13-4-3-10(17)6-12(13)18/h3-8H,1-2H3,(H,20,21)
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n/an/a 200n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=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 380n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50235699
PNG
(CHEMBL4079829)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c21
Show InChI InChI=1S/C16H12ClN5S/c17-8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13-14(18)21-16(19)22-15(13)20-10/h1-7H,(H5,18,19,20,21,22)
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n/an/a 480n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50235698
PNG
(CHEMBL4069070)
Show SMILES COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
Show InChI InChI=1S/C18H17N5O2S/c1-24-9-6-7-11(25-2)13(8-9)26-12-5-3-4-10-14(12)15-16(19)22-18(20)23-17(15)21-10/h3-8H,1-2H3,(H5,19,20,21,22,23)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50235697
PNG
(CHEMBL4088617)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-13(23-19(17)25-20(22)24-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H5,21,22,23,24,25)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
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 3.70E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after ...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50235698
PNG
(CHEMBL4069070)
Show SMILES COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
Show InChI InChI=1S/C18H17N5O2S/c1-24-9-6-7-11(25-2)13(8-9)26-12-5-3-4-10-14(12)15-16(19)22-18(20)23-17(15)21-10/h3-8H,1-2H3,(H5,19,20,21,22,23)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50235699
PNG
(CHEMBL4079829)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c21
Show InChI InChI=1S/C16H12ClN5S/c17-8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13-14(18)21-16(19)22-15(13)20-10/h1-7H,(H5,18,19,20,21,22)
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n/an/a 8.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
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 9.50E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50235698
PNG
(CHEMBL4069070)
Show SMILES COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
Show InChI InChI=1S/C18H17N5O2S/c1-24-9-6-7-11(25-2)13(8-9)26-12-5-3-4-10-14(12)15-16(19)22-18(20)23-17(15)21-10/h3-8H,1-2H3,(H5,19,20,21,22,23)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by E...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(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 1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by E...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50235696
PNG
(CHEMBL4060383)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-14(23-19(17)25-20(22)24-18)6-3-7-15(16)26-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H5,21,22,23,24,25)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50235700
PNG
(CHEMBL4096329)
Show SMILES COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5OS/c1-23-9-5-7-10(8-6-9)24-12-4-2-3-11-13(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 2.08E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235698
PNG
(CHEMBL4069070)
Show SMILES COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
Show InChI InChI=1S/C18H17N5O2S/c1-24-9-6-7-11(25-2)13(8-9)26-12-5-3-4-10-14(12)15-16(19)22-18(20)23-17(15)21-10/h3-8H,1-2H3,(H5,19,20,21,22,23)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235697
PNG
(CHEMBL4088617)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-13(23-19(17)25-20(22)24-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H5,21,22,23,24,25)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235696
PNG
(CHEMBL4060383)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-14(23-19(17)25-20(22)24-18)6-3-7-15(16)26-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H5,21,22,23,24,25)
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n/an/a>2.80E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235699
PNG
(CHEMBL4079829)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c21
Show InChI InChI=1S/C16H12ClN5S/c17-8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13-14(18)21-16(19)22-15(13)20-10/h1-7H,(H5,18,19,20,21,22)
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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 mammalian Gamma-aminobutyric acid type B receptor (potent agonist)


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235700
PNG
(CHEMBL4096329)
Show SMILES COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5OS/c1-23-9-5-7-10(8-6-9)24-12-4-2-3-11-13(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>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50235697
PNG
(CHEMBL4088617)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-13(23-19(17)25-20(22)24-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H5,21,22,23,24,25)
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n/an/a 5.82E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after ...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50235700
PNG
(CHEMBL4096329)
Show SMILES COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5OS/c1-23-9-5-7-10(8-6-9)24-12-4-2-3-11-13(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 6.05E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after ...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50235696
PNG
(CHEMBL4060383)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-14(23-19(17)25-20(22)24-18)6-3-7-15(16)26-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H5,21,22,23,24,25)
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n/an/a 9.01E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after ...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50235696
PNG
(CHEMBL4060383)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-14(23-19(17)25-20(22)24-18)6-3-7-15(16)26-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H5,21,22,23,24,25)
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n/an/a 1.60E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by E...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50235697
PNG
(CHEMBL4088617)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-13(23-19(17)25-20(22)24-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H5,21,22,23,24,25)
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n/an/a 1.67E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50235700
PNG
(CHEMBL4096329)
Show SMILES COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5OS/c1-23-9-5-7-10(8-6-9)24-12-4-2-3-11-13(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 1.82E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by E...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50235697
PNG
(CHEMBL4088617)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c21
Show InChI InChI=1S/C20H15N5S/c21-18-17-16-13(23-19(17)25-20(22)24-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H5,21,22,23,24,25)
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n/an/a 1.93E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by E...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50235698
PNG
(CHEMBL4069070)
Show SMILES COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
Show InChI InChI=1S/C18H17N5O2S/c1-24-9-6-7-11(25-2)13(8-9)26-12-5-3-4-10-14(12)15-16(19)22-18(20)23-17(15)21-10/h3-8H,1-2H3,(H5,19,20,21,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50235699
PNG
(CHEMBL4079829)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c21
Show InChI InChI=1S/C16H12ClN5S/c17-8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13-14(18)21-16(19)22-15(13)20-10/h1-7H,(H5,18,19,20,21,22)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Mevalonate 5-pyrophosphate decarboxylase


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50235699
PNG
(CHEMBL4079829)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c21
Show InChI InChI=1S/C16H12ClN5S/c17-8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13-14(18)21-16(19)22-15(13)20-10/h1-7H,(H5,18,19,20,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by E...


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
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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Article
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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 using dihydrofolate as substrate by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)