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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50002559   
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
Macrophage colony-stimulating factor 1 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/a 3n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (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 1


(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 3n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of FLT1 (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


(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-C


(Homo sapiens (Human))
BDBM50459995
PNG
(CHEMBL4225966 | US11471446, Compound DBA-10)
Show SMILES Cc1c(Br)c(Br)c2CCCn3c(nc1c23)N1CCNCC1
Show InChI InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3
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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 CDK8/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method


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
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 4n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST/His6-tagged FLT3 (R571 to S993 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-C/Cyclin-dependent kinase 19


(Homo sapiens (Human))
BDBM50248629
PNG
(CHEMBL4076837 | US11471446, Compound DBA-9)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2cc(CCNc3ncnc4ccc(cc34)C#N)ccc2c1
Show InChI InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)
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n/an/a 4.20n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK19/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method


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-C


(Homo sapiens (Human))
BDBM50248631
PNG
(CHEMBL4080906)
Show SMILES [H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C |r,t:21,23|
Show InChI InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8/CCNC (unknown origin) using RBER-IRStide as substrate in presence of [gamma33P]ATP by radiometric method


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
Cyclin-dependent kinase 19


(Homo sapiens (Human))
BDBM50248631
PNG
(CHEMBL4080906)
Show SMILES [H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C |r,t:21,23|
Show InChI InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK19 (unknown origin) in presence of [gamma33P]ATP by radiometric method


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-C/Cyclin-dependent kinase 19


(Homo sapiens (Human))
BDBM50459995
PNG
(CHEMBL4225966 | US11471446, Compound DBA-10)
Show SMILES Cc1c(Br)c(Br)c2CCCn3c(nc1c23)N1CCNCC1
Show InChI InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3
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n/an/a 10n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK19/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method


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 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
Mast/stem cell growth factor receptor Kit


(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 KIT (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))
BDBM50459996
PNG
(CHEMBL4227266)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)N[C@@H]3CCN(C3)c3ccnc(NC)n3)cc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C24H33F3N8O/c1-3-33-10-12-34(13-11-33)15-17-4-5-18(14-20(17)24(25,26)27)30-23(36)31-19-7-9-35(16-19)21-6-8-29-22(28-2)32-21/h4-6,8,14,19H,3,7,9-13,15-16H2,1-2H3,(H,28,29,32)(H2,30,31,36)/t19-/m1/s1
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n/an/a 17n/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
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



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF (409 to 765 residues) (unknown origin) expressed in baculovirus expression system using MEk1 as substrate after 25 min...


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 19


(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 24n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK19 (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
Cyclin-C


(Homo sapiens (Human))
BDBM50248629
PNG
(CHEMBL4076837 | US11471446, Compound DBA-9)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2cc(CCNc3ncnc4ccc(cc34)C#N)ccc2c1
Show InChI InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)
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n/an/a 24n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method


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)
Receptor-type tyrosine-protein kinase FLT3


(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 58n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST/His6-tagged FLT3 (R571 to S993 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
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 66n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta (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


(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)
Vascular endothelial growth factor receptor 3


(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 190n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of FLT4 (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
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)
Cyclin-dependent kinase 19


(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 206n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK19 (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)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50248631
PNG
(CHEMBL4080906)
Show SMILES [H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C |r,t:21,23|
Show InChI InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50248631
PNG
(CHEMBL4080906)
Show SMILES [H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C |r,t:21,23|
Show InChI InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (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
Cyclin-C


(Homo sapiens (Human))
BDBM50459994
PNG
(CHEMBL4226806 | US11471446, Compound DBA-8)
Show SMILES N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1
Show InChI InChI=1S/C17H14N4/c18-11-14-6-7-16-15(10-14)17(21-12-20-16)19-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9H2,(H,19,20,21)
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n/an/a 280n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8/CCNC (unknown origin) using RBER-IRStide as substrate in presence of [gamma33P]ATP by radiometric method


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))
BDBM62810
PNG
(2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydr...)
Show SMILES CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
Show InChI InChI=1S/C16H16N4/c1-10-4-5-14-12(7-10)15(11-3-2-6-19-9-11)13(8-17)16(18)20-14/h2-3,6,9-10H,4-5,7H2,1H3,(H2,18,20)
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n/an/a 500n/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
Cyclin-dependent kinase inhibitor 1


(Homo sapiens (Human))
BDBM50459994
PNG
(CHEMBL4226806 | US11471446, Compound DBA-8)
Show SMILES N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1
Show InChI InChI=1S/C17H14N4/c18-11-14-6-7-16-15(10-14)17(21-12-20-16)19-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9H2,(H,19,20,21)
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n/an/a 640n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of p21 (unknown origin)-induced transcription in human HT1080 p21-9-CMV-GFP cells after 3 days by fluorescence 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 9


(Homo sapiens (Human))
BDBM50459995
PNG
(CHEMBL4225966 | US11471446, Compound DBA-10)
Show SMILES Cc1c(Br)c(Br)c2CCCn3c(nc1c23)N1CCNCC1
Show InChI InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3
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n/an/a 1.07E+3n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK9 (unknown origin) in presence of [gamma33P]ATP by radiometric method


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
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)
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 5.17E+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
Cyclin-dependent kinase 19


(Homo sapiens (Human))
BDBM62810
PNG
(2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydr...)
Show SMILES CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
Show InChI InChI=1S/C16H16N4/c1-10-4-5-14-12(7-10)15(11-3-2-6-19-9-11)13(8-17)16(18)20-14/h2-3,6,9-10H,4-5,7H2,1H3,(H2,18,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK19 (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
Cyclin-C/Cyclin-dependent kinase 8


(Mus musculus)
BDBM62810
PNG
(2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydr...)
Show SMILES CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
Show InChI InChI=1S/C16H16N4/c1-10-4-5-14-12(7-10)15(11-3-2-6-19-9-11)13(8-17)16(18)20-14/h2-3,6,9-10H,4-5,7H2,1H3,(H2,18,20)
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PubMed
n/an/an/an/a 1.40E+3n/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK8/Cyclin-C in R848-stimulated mouse BMDC assessed as upregulation of IL-10 level


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