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77 molecules are shown

Wt: 377.4
BDBM13336
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Wt: 488.0
BDBM13216
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Wt: 493.6
BDBM13530
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Wt: 331.3
BDBM13531
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Wt: 527.6
BDBM13533
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Wt: 464.5
BDBM13534
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Wt: 562.7
BDBM13535
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Wt: 358.4
BDBM15138
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Wt: 436.2
BDBM15244
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Wt: 464.8
BDBM16673
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Wt: 468.5
BDBM17055
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Wt: 375.3
BDBM21079
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Wt: 382.2
BDBM24654
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Wt: 373.4
BDBM24773
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Wt: 425.4
BDBM25013
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<<  First   |  Previous   |  Displayed 16 to 30 (of 77 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13381 hits for monomerid = 13216,13336,13530,13531,13533,13534,13535,15138,15244,16673,17055,21079,24654,24773,25013   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 46n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method


J Med Chem 61: 140-157 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01091
BindingDB Entry DOI: 10.7270/Q2GB26GX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 5.70E+3n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged Wee1 kinase domain (291 to 575 residues) expressed in Escherichia coli BL21 (DE3) by iso...


J Med Chem 60: 7863-7875 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00996
BindingDB Entry DOI: 10.7270/Q26112G9
More data for this
Ligand-Target Pair
Wee1-like protein kinase 2


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 481n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged Wee2 kinase domain (202 to 492 residues) expressed in Escherichia coli BL21 (DE3) by iso...


J Med Chem 60: 7863-7875 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00996
BindingDB Entry DOI: 10.7270/Q26112G9
More data for this
Ligand-Target Pair
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 150n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged Myt1 kinase domain (75 to 361 residues) by isothermal titration calorimetry


J Med Chem 60: 7863-7875 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00996
BindingDB Entry DOI: 10.7270/Q26112G9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.123n/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL


Assay Description
Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis


J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 1n/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL


Assay Description
Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells assessed as dissociation rate consta...


J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/an/a 690n/an/an/an/an/a



Oncologia Medica, Dipartimento Medico-Chirurgico di Internistica Clinica e Sperimentale"F. Magrassi e A. Lanzara", Università della Campania"Luigi Vanvitelli" , Via Pansini 6, 801

Curated by ChEMBL


Assay Description
Inhibition of MET (unknown origin)


J Med Chem 60: 7447-7458 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00794
BindingDB Entry DOI: 10.7270/Q22B91GS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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n/an/a 70n/an/an/an/an/an/a



University of Zagreb

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 (unknown origin)


Eur J Med Chem 143: 1616-1634 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.061
BindingDB Entry DOI: 10.7270/Q2VM4FSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 100n/an/an/an/an/an/a



University of Zagreb

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 (unknown origin)


Eur J Med Chem 143: 1616-1634 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.061
BindingDB Entry DOI: 10.7270/Q2VM4FSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of Zagreb

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 (unknown origin)


Eur J Med Chem 143: 1616-1634 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.061
BindingDB Entry DOI: 10.7270/Q2VM4FSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 52n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay


Eur J Med Chem 155: 210-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.054
BindingDB Entry DOI: 10.7270/Q2FR005G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 18n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte ass...


Eur J Med Chem 155: 210-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.054
BindingDB Entry DOI: 10.7270/Q2FR005G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/a 1.73E+4n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of Akt in human A549 cells after 24 hrs by ELISA


Eur J Med Chem 155: 905-924 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.049
BindingDB Entry DOI: 10.7270/Q2RX9FN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase


(Rattus norvegicus)
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/a 6.97E+3n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of Akt in rat C6 cells after 24 hrs by ELISA


Eur J Med Chem 155: 905-924 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.049
BindingDB Entry DOI: 10.7270/Q2RX9FN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiopoietin-1 receptor


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 6.80n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay


Eur J Med Chem 141: 506-518 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.030
BindingDB Entry DOI: 10.7270/Q2H997Q3
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 100n/an/an/an/an/an/a



National Research Centre

Curated by ChEMBL


Assay Description
In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum


Eur J Med Chem 136: 315-329 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.068
BindingDB Entry DOI: 10.7270/Q21Z46XP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 4.5n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay


Eur J Med Chem 141: 506-518 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.030
BindingDB Entry DOI: 10.7270/Q2H997Q3
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 0.850n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay


Eur J Med Chem 141: 506-518 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.030
BindingDB Entry DOI: 10.7270/Q2H997Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 170n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay


Bioorg Med Chem 25: 5754-5763 (2017)


Article DOI: 10.1016/j.bmc.2017.09.003
BindingDB Entry DOI: 10.7270/Q2057JGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 310n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay


Bioorg Med Chem 25: 5754-5763 (2017)


Article DOI: 10.1016/j.bmc.2017.09.003
BindingDB Entry DOI: 10.7270/Q2057JGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 120n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of CRAF (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay


Bioorg Med Chem 25: 5754-5763 (2017)


Article DOI: 10.1016/j.bmc.2017.09.003
BindingDB Entry DOI: 10.7270/Q2057JGW
More data for this
Ligand-Target Pair
Angiopoietin-1 receptor


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 7.90n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition constant was determined against HIV-1 protease


Eur J Med Chem 141: 373-385 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.008
BindingDB Entry DOI: 10.7270/Q29889J3
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 4.60n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand


Eur J Med Chem 141: 373-385 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.008
BindingDB Entry DOI: 10.7270/Q29889J3
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 1.30n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay


Eur J Med Chem 141: 373-385 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.008
BindingDB Entry DOI: 10.7270/Q29889J3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 730n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 2.00E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Mus musculus)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 130n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated...


Bioorg Med Chem 26: 2372-2380 (2018)


Article DOI: 10.1016/j.bmc.2018.03.038
BindingDB Entry DOI: 10.7270/Q27M0BKR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 30n/an/an/an/an/an/a



National Center for Radiation Research and Technology (NCRRT)

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR-2 after 2.5 hrs by ELISA


Bioorg Med Chem Lett 28: 1464-1470 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.089
BindingDB Entry DOI: 10.7270/Q2Z60RQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 24n/an/an/an/an/an/a



Key Laboratory of Molecular Pharmacology and Drug Evaluation (Yantai University)

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA


Bioorg Med Chem 26: 2381-2391 (2018)


Article DOI: 10.1016/j.bmc.2018.03.039
BindingDB Entry DOI: 10.7270/Q2JW8HHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 22n/an/an/an/an/an/a



Key Laboratory of Molecular Pharmacology and Drug Evaluation (Yantai University)

Curated by ChEMBL


Assay Description
Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA


Bioorg Med Chem 26: 2381-2391 (2018)


Article DOI: 10.1016/j.bmc.2018.03.039
BindingDB Entry DOI: 10.7270/Q2JW8HHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 68n/an/an/an/an/an/a



Key Laboratory of Molecular Pharmacology and Drug Evaluation (Yantai University)

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30...


Bioorg Med Chem 26: 2381-2391 (2018)


Article DOI: 10.1016/j.bmc.2018.03.039
BindingDB Entry DOI: 10.7270/Q2JW8HHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization...


Bioorg Med Chem 26: 4014-4024 (2018)


Article DOI: 10.1016/j.bmc.2018.06.027
BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 202n/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl...


Bioorg Med Chem 26: 4014-4024 (2018)


Article DOI: 10.1016/j.bmc.2018.06.027
BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 420n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2 after 2 hrs by ELISA


Eur J Med Chem 143: 1807-1825 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.075
BindingDB Entry DOI: 10.7270/Q2BC426J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 38n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 262n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay


Bioorg Med Chem 26: 4602-4614 (2018)


Article DOI: 10.1016/j.bmc.2018.05.004
BindingDB Entry DOI: 10.7270/Q2CF9SR9
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 7n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay


Bioorg Med Chem 26: 4735-4744 (2018)


Article DOI: 10.1016/j.bmc.2018.08.013
BindingDB Entry DOI: 10.7270/Q208680Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay


Bioorg Med Chem 26: 4735-4744 (2018)


Article DOI: 10.1016/j.bmc.2018.08.013
BindingDB Entry DOI: 10.7270/Q208680Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 28n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay


Bioorg Med Chem 26: 4735-4744 (2018)


Article DOI: 10.1016/j.bmc.2018.08.013
BindingDB Entry DOI: 10.7270/Q208680Z
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a>15n/an/an/an/an/an/a



Tianjin international Joint Academy of BioMedicine

Curated by ChEMBL


Assay Description
Inhibition of human BCR/ABL V299L mutant


Bioorg Med Chem Lett 28: 700-706 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.011
BindingDB Entry DOI: 10.7270/Q2222XBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 14n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 15n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of mouse FLK1 (785 to 1367 residues) expressed in sf9 cells after 1.5 to 2 hrs by TR-FRET assay


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 199n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 6n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of recombinant Raf-1 (305 to 648 residues) (unknown origin) expressed in baculovirus expression system using MEk1 as substrate after 25 mi...


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 38n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF (409 to 765 residues) V599E mutant (unknown origin) expressed in baculovirus expression system using MEk1 as substrate...


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 90n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2 expressed in sf9 cells after 1.5 to 2 hrs by TR-FRET assay


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 1.62E+3n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin) expressed in human 7dF3 cells harboring TCF/LEF WNT-reporter assessed as inhibition of Wnt pathway after 24 hrs b...


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 4.52E+3n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8 in human LS174T cells harboring TCF/LEF WNT-reporter assessed as inhibition of Wnt pathway after 24 hrs by luciferase reporter gen...


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 4n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2 expressed in sf9 cells after 1.5 to 2 hrs by TR-FRET assay


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 1.29E+3n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin) expressed in human 7dF3 cells harboring TCF/LEF WNT-reporter assessed as inhibition of Wnt pathway after 24 hrs b...


J Med Chem 61: 5073-5092 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00901
BindingDB Entry DOI: 10.7270/Q29W0J3B
More data for this
Ligand-Target Pair
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