Found 14 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM6568
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)| Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
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| PDB
Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of Bcr-Abl fusion protein |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
MMDB
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| PDB
Article
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of Bcr-Abl fusion protein |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM6568
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)| Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) | PDB
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| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM6568
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)| Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) | PDB
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| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
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| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM6568
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)| Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM13530
(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) | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM13530
(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) | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM13530
(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) | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM6568
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)| Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Nucleophosmin
(Homo sapiens (Human)) | BDBM13530
(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) | PDB
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PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Milano-Bicocca
Curated by ChEMBL
| Assay Description
Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay |
J Med Chem 49: 5759-68 (2006)
Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416 |
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Ligand-Target Pair | |
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