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PubMed code 24996144

Compile data set for download or QSAR
Found 20 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
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 0.400n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 0.800n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383191
PNG
(CHEMBL2031893)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
Show InChI InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
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n/an/a 1n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 1.20n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021568
PNG
(CHEMBL3290931)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C36H33F4N5O6/c1-22-18-33(46)45(28-7-4-3-6-25(28)36(38,39)40)43-34(22)35(47)42-23-8-9-30(26(37)19-23)51-29-10-11-41-27-21-32(31(48-2)20-24(27)29)50-15-5-12-44-13-16-49-17-14-44/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,42,47)
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n/an/a 2.20n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50021568
PNG
(CHEMBL3290931)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C36H33F4N5O6/c1-22-18-33(46)45(28-7-4-3-6-25(28)36(38,39)40)43-34(22)35(47)42-23-8-9-30(26(37)19-23)51-29-10-11-41-27-21-32(31(48-2)20-24(27)29)50-15-5-12-44-13-16-49-17-14-44/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,42,47)
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n/an/a 4.30n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021575
PNG
(CHEMBL3290910)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCCC1
Show InChI InChI=1S/C36H33F4N5O5/c1-22-18-33(46)45(28-9-4-3-8-25(28)36(38,39)40)43-34(22)35(47)42-23-10-11-30(26(37)19-23)50-29-12-13-41-27-21-32(31(48-2)20-24(27)29)49-17-7-16-44-14-5-6-15-44/h3-4,8-13,18-21H,5-7,14-17H2,1-2H3,(H,42,47)
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n/an/a 5n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021576
PNG
(CHEMBL3290918)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C37H35F4N5O5/c1-23-19-34(47)46(29-10-5-4-9-26(29)37(39,40)41)44-35(23)36(48)43-24-11-12-31(27(38)20-24)51-30-13-14-42-28-22-33(32(49-2)21-25(28)30)50-18-8-17-45-15-6-3-7-16-45/h4-5,9-14,19-22H,3,6-8,15-18H2,1-2H3,(H,43,48)
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n/an/a 5.60n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
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))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 7n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
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))
BDBM50383191
PNG
(CHEMBL2031893)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
Show InChI InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
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n/an/a 7.80n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021577
PNG
(CHEMBL3290903)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5OC(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C37H36F4N6O6/c1-23-19-34(48)47(28-7-4-5-8-31(28)53-37(39,40)41)44-35(23)36(49)43-24-9-10-30(26(38)20-24)52-29-11-12-42-27-22-33(32(50-3)21-25(27)29)51-18-6-13-46-16-14-45(2)15-17-46/h4-5,7-12,19-22H,6,13-18H2,1-3H3,(H,43,49)
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n/an/a 8.30n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM24751
PNG
(2-benzyl-5-[3-fluoro-4-({6-methoxy-7-[3-(morpholin...)
Show SMILES COc1cc2c(Oc3ccc(cc3F)-c3cnc(Cc4ccccc4)n(C)c3=O)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C35H35FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23H,6,13-19H2,1-2H3
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n/an/a 8.90n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021578
PNG
(CHEMBL3290896)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C35H32F3N5O6/c1-21-16-33(44)43(23-5-6-25(36)26(37)18-23)41-34(21)35(45)40-22-4-7-30(27(38)17-22)49-29-8-9-39-28-20-32(31(46-2)19-24(28)29)48-13-3-10-42-11-14-47-15-12-42/h4-9,16-20H,3,10-15H2,1-2H3,(H,40,45)
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n/an/a 9.20n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50021568
PNG
(CHEMBL3290931)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C36H33F4N5O6/c1-22-18-33(46)45(28-7-4-3-6-25(28)36(38,39)40)43-34(22)35(47)42-23-8-9-30(26(37)19-23)51-29-10-11-41-27-21-32(31(48-2)20-24(27)29)50-15-5-12-44-13-16-49-17-14-44/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,42,47)
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n/an/a 9.30n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of Flt3 (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021569
PNG
(CHEMBL3290899)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
Show InChI InChI=1S/C37H36Cl2FN5O5/c1-22-10-14-44(15-11-22)13-4-16-49-34-21-29-26(20-33(34)48-3)31(9-12-41-29)50-32-8-6-25(19-28(32)40)42-37(47)36-23(2)17-35(46)45(43-36)30-7-5-24(38)18-27(30)39/h5-9,12,17-22H,4,10-11,13-16H2,1-3H3,(H,42,47)
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n/an/a 10n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM50021573
PNG
(CHEBI:81771 | CHEMBL1489913)
Show SMILES O=c1ccc(=O)[nH][nH]1
Show InChI InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
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n/an/a 20n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of human VAP1


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 21n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50021568
PNG
(CHEMBL3290931)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C36H33F4N5O6/c1-22-18-33(46)45(28-7-4-3-6-25(28)36(38,39)40)43-34(22)35(47)42-23-8-9-30(26(37)19-23)51-29-10-11-41-27-21-32(31(48-2)20-24(27)29)50-15-5-12-44-13-16-49-17-14-44/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,42,47)
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n/an/a 92n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR beta (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
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))
BDBM50021568
PNG
(CHEMBL3290931)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C36H33F4N5O6/c1-22-18-33(46)45(28-7-4-3-6-25(28)36(38,39)40)43-34(22)35(47)42-23-8-9-30(26(37)19-23)51-29-10-11-41-27-21-32(31(48-2)20-24(27)29)50-15-5-12-44-13-16-49-17-14-44/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,42,47)
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n/an/a 425n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50021568
PNG
(CHEMBL3290931)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C36H33F4N5O6/c1-22-18-33(46)45(28-7-4-3-6-25(28)36(38,39)40)43-34(22)35(47)42-23-8-9-30(26(37)19-23)51-29-10-11-41-27-21-32(31(48-2)20-24(27)29)50-15-5-12-44-13-16-49-17-14-44/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,42,47)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 83: 581-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.068
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%