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Compile Data Set for Download or QSAR

Found 948 hits with Last Name = 'ihnat' and Initial = 'm'   
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
Aminopeptidase N


(Homo sapiens (Human))
BDBM50435737
PNG
(PROBESTIN)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C26H38N4O6/c1-16(2)14-19(28-23(32)22(31)18(27)15-17-8-4-3-5-9-17)24(33)29-12-6-10-20(29)25(34)30-13-7-11-21(30)26(35)36/h3-5,8-9,16,18-22,31H,6-7,10-15,27H2,1-2H3,(H,28,32)(H,35,36)/t18-,19+,20+,21+,22+/m1/s1
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19n/an/an/an/an/an/an/an/a



The University of Oklahoma Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase N (unknown origin) using L-leucine-beta-naphthylamide as substrate after 15 mins


Bioorg Med Chem Lett 23: 3561-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.031
BindingDB Entry DOI: 10.7270/Q2P270JB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232828
PNG
(CHEMBL4099329)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C21H21N5O/c1-26(16-8-10-17(27-2)11-9-16)20-19-18(24-21(22)25-20)15(13-23-19)12-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H2,22,24,25)
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n/an/a 1.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay


Bioorg Med Chem 22: 3753-72 (2014)


Article DOI: 10.1016/j.bmc.2014.04.049
BindingDB Entry DOI: 10.7270/Q20K2B45
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method


Bioorg Med Chem 23: 2408-23 (2015)


Article DOI: 10.1016/j.bmc.2015.03.061
BindingDB Entry DOI: 10.7270/Q2765H1D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232824
PNG
(CHEMBL4060996)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C23H24N4O/c1-16-24-21-18(14-17-8-6-5-7-9-17)15-26(2)22(21)23(25-16)27(3)19-10-12-20(28-4)13-11-19/h5-13,15H,14H2,1-4H3
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n/an/a 2.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232823
PNG
(CHEMBL4099682)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1
Show InChI InChI=1S/C22H22N4O/c1-15-23-20-17(13-16-7-5-4-6-8-16)14-26(2)21(20)22(24-15)25-18-9-11-19(27-3)12-10-18/h4-12,14H,13H2,1-3H3,(H,23,24,25)
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Tubulin beta-3 chain


(Homo sapiens)
BDBM50552403
PNG
(CHEMBL4800264)
Show SMILES COc1cccc2cc(ccc12)N(C)c1nc(C)nc2CCCc12
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115887
BindingDB Entry DOI: 10.7270/Q2HM5D3P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50557539
PNG
(Azixa | MPC-6827 | MX-128495 | Verubulin)
Show SMILES COc1ccc(cc1)N(C)c1nc(C)nc2ccccc12
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n/an/a 2.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50463626
PNG
(CHEMBL4245415)
Show SMILES CN(C)c1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C16H18N4O/c1-11-9-21-16-14(11)15(17-10-18-16)20(4)13-7-5-12(6-8-13)19(2)3/h5-10H,1-4H3
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n/an/a 3.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50069096
PNG
(CHEMBL3403517 | US10189853, Compound 10)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(C)nc2oc(C)cc12
Show InChI InChI=1S/C18H19N3O2/c1-11-9-15-17(19-12(2)20-18(15)23-11)21-8-4-5-13-10-14(22-3)6-7-16(13)21/h6-7,9-10H,4-5,8H2,1-3H3
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n/an/a 3.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method


Bioorg Med Chem 23: 2408-23 (2015)


Article DOI: 10.1016/j.bmc.2015.03.061
BindingDB Entry DOI: 10.7270/Q2765H1D
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50557544
PNG
(CHEMBL444724)
Show SMILES COc1ccc(cc1)N(C)c1nc(Cl)nc2ccccc12
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50463635
PNG
(CHEMBL4242522)
Show SMILES CCc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C16H17N3O/c1-4-12-5-7-13(8-6-12)19(3)15-14-11(2)9-20-16(14)18-10-17-15/h5-10H,4H2,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232827
PNG
(CHEMBL4104515)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3
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n/an/a 4.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50557540
PNG
(CHEMBL2420866)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(C)nc2ccccc12
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50557545
PNG
(CHEMBL2420867)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(Cl)nc2ccccc12
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n/an/a 5.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50557539
PNG
(Azixa | MPC-6827 | MX-128495 | Verubulin)
Show SMILES COc1ccc(cc1)N(C)c1nc(C)nc2ccccc12
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Tubulin beta-3 chain


(Homo sapiens)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 5.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115887
BindingDB Entry DOI: 10.7270/Q2HM5D3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50069093
PNG
(CHEMBL3403514)
Show SMILES CN(c1ccc2occc2c1)c1nc(C)nc2oc(C)cc12
Show InChI InChI=1S/C17H15N3O2/c1-10-8-14-16(18-11(2)19-17(14)22-10)20(3)13-4-5-15-12(9-13)6-7-21-15/h4-9H,1-3H3
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n/an/a 5.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method


Bioorg Med Chem 23: 2408-23 (2015)


Article DOI: 10.1016/j.bmc.2015.03.061
BindingDB Entry DOI: 10.7270/Q2765H1D
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50051308
PNG
((3-Chloro-phenyl)-(9H-pyrimido[4,5-b]indol-4-yl)-a...)
Show SMILES Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
Show InChI InChI=1S/C16H11ClN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h1-9H,(H2,18,19,20,21)
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n/an/a 6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation m...


Bioorg Med Chem 21: 1857-64 (2013)


Article DOI: 10.1016/j.bmc.2013.01.040
BindingDB Entry DOI: 10.7270/Q2NS0W97
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50463628
PNG
(CHEMBL4250210)
Show SMILES CNc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C15H16N4O/c1-10-8-20-15-13(10)14(17-9-18-15)19(3)12-6-4-11(16-2)5-7-12/h4-9,16H,1-3H3
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n/an/a 6.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50069099
PNG
(CHEMBL3403513)
Show SMILES CN(c1ccc2OCCc2c1)c1nc(C)nc2oc(C)cc12
Show InChI InChI=1S/C17H17N3O2/c1-10-8-14-16(18-11(2)19-17(14)22-10)20(3)13-4-5-15-12(9-13)6-7-21-15/h4-5,8-9H,6-7H2,1-3H3
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n/an/a 6.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method


Bioorg Med Chem 23: 2408-23 (2015)


Article DOI: 10.1016/j.bmc.2015.03.061
BindingDB Entry DOI: 10.7270/Q2765H1D
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50463629
PNG
(CHEMBL4237916)
Show SMILES CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
Show InChI InChI=1S/C17H19N3O2/c1-4-9-20(13-5-7-14(21-3)8-6-13)16-15-12(2)10-22-17(15)19-11-18-16/h5-8,10-11H,4,9H2,1-3H3
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n/an/a 7.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232823
PNG
(CHEMBL4099682)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1
Show InChI InChI=1S/C22H22N4O/c1-15-23-20-17(13-16-7-5-4-6-8-16)14-26(2)21(20)22(24-15)25-18-9-11-19(27-3)12-10-18/h4-12,14H,13H2,1-3H3,(H,23,24,25)
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n/an/a 7.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50463623
PNG
(CHEMBL4239716)
Show SMILES CSc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C15H15N3OS/c1-10-8-19-15-13(10)14(16-9-17-15)18(2)11-4-6-12(20-3)7-5-11/h4-9H,1-3H3
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n/an/a 7.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Tubulin beta-3 chain


(Homo sapiens)
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)|
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115887
BindingDB Entry DOI: 10.7270/Q2HM5D3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50557540
PNG
(CHEMBL2420866)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(C)nc2ccccc12
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n/an/a 7.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50463635
PNG
(CHEMBL4242522)
Show SMILES CCc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C16H17N3O/c1-4-12-5-7-13(8-6-12)19(3)15-14-11(2)9-20-16(14)18-10-17-15/h5-10H,4H2,1-3H3
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n/an/a 7.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232828
PNG
(CHEMBL4099329)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C21H21N5O/c1-26(16-8-10-17(27-2)11-9-16)20-19-18(24-21(22)25-20)15(13-23-19)12-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H2,22,24,25)
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n/an/a 8.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50557539
PNG
(Azixa | MPC-6827 | MX-128495 | Verubulin)
Show SMILES COc1ccc(cc1)N(C)c1nc(C)nc2ccccc12
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n/an/a 8.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50022503
PNG
(CHEMBL3297900)
Show SMILES CCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
Show InChI InChI=1S/C18H21N3O2/c1-5-10-21(14-6-8-15(22-4)9-7-14)17-16-11-12(2)23-18(16)20-13(3)19-17/h6-9,11H,5,10H2,1-4H3
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n/an/a 8.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay


Bioorg Med Chem 22: 3753-72 (2014)


Article DOI: 10.1016/j.bmc.2014.04.049
BindingDB Entry DOI: 10.7270/Q20K2B45
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50557541
PNG
(CHEMBL516047)
Show SMILES CSc1ccc(cc1)N(C)c1nc(C)nc2ccccc12
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n/an/a 8.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50557540
PNG
(CHEMBL2420866)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(C)nc2ccccc12
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n/an/a 9.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50463632
PNG
(CHEMBL4250191)
Show SMILES COc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C15H15N3O2/c1-10-8-20-15-13(10)14(16-9-17-15)18(2)11-4-6-12(19-3)7-5-11/h4-9H,1-3H3
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n/an/a 9.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Tubulin beta-3 chain


(Homo sapiens)
BDBM50552407
PNG
(CHEMBL4758455)
Show SMILES COc1cccc2cc(ccc12)N(C)c1nc(N)nc2CCCc12
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n/an/a 9.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115887
BindingDB Entry DOI: 10.7270/Q2HM5D3P
More data for this
Ligand-Target Pair
Tubulin beta-3 chain


(Homo sapiens)
BDBM50552402
PNG
(CHEMBL3040513)
Show SMILES COc1ccc(cc1)N(C)c1nc(C)nc2CCCc12
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n/an/a 9.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115887
BindingDB Entry DOI: 10.7270/Q2HM5D3P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50463630
PNG
(CHEMBL4250273)
Show SMILES COc1ccc(cc1)N(C(C)C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C17H19N3O2/c1-11(2)20(13-5-7-14(21-4)8-6-13)16-15-12(3)9-22-17(15)19-10-18-16/h5-11H,1-4H3
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232824
PNG
(CHEMBL4060996)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C23H24N4O/c1-16-24-21-18(14-17-8-6-5-7-9-17)15-26(2)22(21)23(25-16)27(3)19-10-12-20(28-4)13-11-19/h5-13,15H,14H2,1-4H3
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50557542
PNG
(CHEMBL4746488)
Show SMILES COc1cccc2cc(ccc12)N(C)c1nc(C)nc2ccccc12
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50022522
PNG
(CHEMBL3297899)
Show SMILES CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
Show InChI InChI=1S/C17H19N3O2/c1-5-20(13-6-8-14(21-4)9-7-13)16-15-10-11(2)22-17(15)19-12(3)18-16/h6-10H,5H2,1-4H3
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n/an/a 11n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay


Bioorg Med Chem 22: 3753-72 (2014)


Article DOI: 10.1016/j.bmc.2014.04.049
BindingDB Entry DOI: 10.7270/Q20K2B45
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116061
BindingDB Entry DOI: 10.7270/Q2D50RM7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50463629
PNG
(CHEMBL4237916)
Show SMILES CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
Show InChI InChI=1S/C17H19N3O2/c1-4-9-20(13-5-7-14(21-3)8-6-13)16-15-12(2)10-22-17(15)19-11-18-16/h5-8,10-11H,4,9H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50463632
PNG
(CHEMBL4250191)
Show SMILES COc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C15H15N3O2/c1-10-8-20-15-13(10)14(16-9-17-15)18(2)11-4-6-12(19-3)7-5-11/h4-9H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 m...


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
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 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


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


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
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 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50463628
PNG
(CHEMBL4250210)
Show SMILES CNc1ccc(cc1)N(C)c1ncnc2occ(C)c12
Show InChI InChI=1S/C15H16N4O/c1-10-8-20-15-13(10)14(17-9-18-15)19(3)12-6-4-11(16-2)5-7-12/h4-9,16H,1-3H3
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
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 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay


Bioorg Med Chem 22: 3753-72 (2014)


Article DOI: 10.1016/j.bmc.2014.04.049
BindingDB Entry DOI: 10.7270/Q20K2B45
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 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA


Bioorg Med Chem Lett 28: 3085-3093 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.039
BindingDB Entry DOI: 10.7270/Q24X5BF1
More data for this
Ligand-Target Pair
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