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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Mast/stem cell growth factor receptor Kit' and Ligand = 'BDBM50533694'   
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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/a 33n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of His-tagged cKIT (unknown origin) expressed in Sf9 cells using Poly(4:1 Glu, Tyr) peptide as substrate after 1 hr by ADP-glo kinase assa...


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/a 99n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of His-tagged cKIT T670I mutant (544 to 935 residues) (unknown origin) expressed in Sf9 cells using Poly(4:1 Glu, Tyr) peptide as substrat...


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of cKIT T670I mutant autophosphorylation at Y719 in human GIST-5R cells at 0.1 to 3 uM after 1 hr by Western blot analysis


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of cKIT T670I mutant in human GIST-5R cells assessed as downregulation of AKT phosphorylation at S473 after 1 hr by Western blot analysis


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of cKIT T670I mutant in human GIST-5R cells assessed as downregulation of ERK phosphorylation at T202/204 after 1 hr by Western blot analy...


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type cKIT in human GIST-T1 cells assessed as downregulation of AKT phosphorylation at S473 after 1 hr by Western blot analysis


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of cKIT T670I mutant autophosphorylation at Y703 in human GIST-5R cells at 0.1 to 3 uM after 1 hr by Western blot analysis


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
PDB

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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of cKIT T670I mutant autophosphorylation at Y823 in human GIST-5R cells at 0.1 to 3 uM after 1 hr by Western blot analysis


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
PDB

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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type cKIT in human GIST-T1 cells assessed as downregulation of ERK phosphorylation at T202//204 after 1 hr by Western blot analysi...


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
PDB

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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type cKIT in human GIST-T1 cells assessed as downregulation of S6 phosphorylation at S235/236 after 1 hr by Western blot analysis


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50533694
PNG
(CHEMBL4445808)
Show SMILES CCC(=O)NCC1CCN(CC1)c1ccc(NC(=O)Nc2cccc(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-20-21-11-14-42(15-12-21)28-9-8-23(17-26(28)34(35,36)37)41-33(44)40-22-6-5-7-24(16-22)47-29-10-13-38-27-19-31(46-3)30(45-2)18-25(27)29/h5-10,13,16-19,21H,4,11-12,14-15,20H2,1-3H3,(H,39,43)(H2,40,41,44)
PDB

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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of cKIT T670I mutant in human GIST-5R cells assessed as downregulation of S6 phosphorylation at S235/236 after 1 hr by Western blot analys...


J Med Chem 59: 8456-72 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00902
BindingDB Entry DOI: 10.7270/Q2MS3X7K
More data for this
Ligand-Target Pair