Found 12 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 |
|---|
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50303233
(2-(3-aminophenylamino)-6-(2,6-dichlorophenyl)-8-me...)Show SMILES Cn1c2nc(Nc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(1.69,-30.93,;1.69,-29.39,;.36,-28.62,;-.97,-29.39,;-2.3,-28.62,;-3.63,-29.39,;-4.96,-28.63,;-4.97,-27.08,;-6.3,-26.31,;-7.63,-27.08,;-7.63,-28.63,;-8.97,-29.4,;-6.3,-29.4,;-2.31,-27.09,;-.98,-26.31,;.36,-27.08,;1.69,-26.31,;3.02,-27.07,;4.34,-26.3,;4.33,-24.76,;3,-24,;5.66,-23.99,;7,-24.75,;7.01,-26.29,;5.68,-27.07,;5.68,-28.61,;3.03,-28.62,;4.36,-29.39,)| Show InChI InChI=1S/C20H15Cl2N5O/c1-27-18-11(8-14(19(27)28)17-15(21)6-3-7-16(17)22)10-24-20(26-18)25-13-5-2-4-12(23)9-13/h2-10H,23H2,1H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378812
(CHEMBL1221411)Show SMILES Cn1c2nc(Nc3cccc(NC(=O)CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(4.47,-45.1,;4.48,-43.56,;3.15,-42.79,;1.82,-43.56,;.49,-42.79,;-.84,-43.57,;-2.18,-42.8,;-2.18,-41.25,;-3.52,-40.49,;-4.85,-41.26,;-4.85,-42.8,;-6.18,-43.57,;-7.51,-42.8,;-7.51,-41.26,;-8.85,-43.57,;-10.18,-42.8,;-3.51,-43.57,;.48,-41.26,;1.8,-40.48,;3.15,-41.25,;4.48,-40.47,;5.81,-41.25,;7.14,-40.49,;7.14,-38.95,;5.81,-38.18,;8.47,-38.18,;9.81,-38.95,;9.81,-40.49,;8.48,-41.26,;8.47,-42.8,;5.81,-42.79,;7.14,-43.56,)| Show InChI InChI=1S/C22H18Cl2N6O2/c1-30-20-12(8-15(21(30)32)19-16(23)6-3-7-17(19)24)11-26-22(29-20)28-14-5-2-4-13(9-14)27-18(31)10-25/h2-9,11H,10,25H2,1H3,(H,27,31)(H,26,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378803
(CHEMBL1223343)Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(2.87,-2.98,;2.87,-1.44,;1.55,-.68,;.22,-1.45,;-1.11,-.68,;-2.44,-1.45,;-3.78,-.69,;-5.11,-1.46,;-5.1,-3.01,;-6.44,-3.78,;-7.77,-3.01,;-7.77,-1.47,;-9.1,-.7,;-6.44,-.7,;-1.12,.85,;.2,1.63,;1.55,.87,;2.88,1.64,;4.21,.86,;5.54,1.63,;5.54,3.16,;4.21,3.93,;6.87,3.93,;8.21,3.16,;8.21,1.62,;6.87,.85,;6.87,-.69,;4.21,-.68,;5.54,-1.45,)| Show InChI InChI=1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-26-21(27-19)25-10-12-4-2-5-14(24)8-12/h2-9,11H,10,24H2,1H3,(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378811
(CHEMBL1223483)Show SMILES Cn1c2nc(NCc3cccc(c3)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |r,wU:19.19,27.27,22.23,(33.85,-43.02,;33.87,-41.48,;32.57,-40.68,;31.23,-41.44,;29.91,-40.64,;28.59,-41.42,;27.24,-40.66,;25.92,-41.44,;25.93,-42.99,;24.61,-43.76,;23.26,-43.01,;23.25,-41.47,;24.58,-40.69,;21.9,-40.71,;21.88,-39.18,;20.59,-41.5,;20.6,-43.04,;19.28,-43.82,;19.25,-45.36,;18.02,-46.28,;16.55,-45.82,;15.66,-47.08,;16.58,-48.32,;16.6,-49.86,;18.07,-50.31,;18.56,-51.77,;18.96,-49.05,;18.04,-47.82,;29.94,-39.11,;31.27,-38.35,;32.6,-39.14,;33.95,-38.4,;35.27,-39.2,;36.62,-38.46,;36.65,-36.92,;35.33,-36.13,;37.99,-36.18,;39.31,-36.97,;39.29,-38.52,;37.92,-39.26,;37.9,-40.79,;35.24,-40.74,;36.55,-41.54,)| Show InChI InChI=1S/C31H30Cl2N6O3S/c1-39-28-19(13-20(29(39)41)26-21(32)8-5-9-22(26)33)15-35-30(38-28)34-14-17-6-4-7-18(12-17)24(40)10-2-3-11-25-27-23(16-43-25)36-31(42)37-27/h4-9,12-13,15,23,25,27H,2-3,10-11,14,16H2,1H3,(H,34,35,38)(H2,36,37,42)/t23-,25-,27-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378810
(CHEMBL1223482)Show SMILES Cn1c2nc(NCc3cccc(NC(=O)CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(51.48,-23.91,;51.49,-22.37,;50.16,-21.61,;48.83,-22.38,;47.5,-21.61,;46.17,-22.38,;44.83,-21.62,;43.5,-22.39,;43.51,-23.94,;42.17,-24.72,;40.84,-23.94,;40.84,-22.4,;39.5,-21.63,;38.17,-22.4,;38.17,-23.94,;36.84,-21.63,;36.84,-20.09,;42.17,-21.63,;47.49,-20.08,;48.81,-19.3,;50.16,-20.06,;51.49,-19.29,;52.82,-20.07,;54.16,-19.3,;54.16,-17.77,;52.82,-17,;55.48,-17,;56.83,-17.77,;56.82,-19.31,;55.49,-20.08,;55.49,-21.62,;52.82,-21.61,;54.16,-22.38,)| Show InChI InChI=1S/C23H20Cl2N6O2/c1-31-21-14(9-16(22(31)33)20-17(24)6-3-7-18(20)25)12-28-23(30-21)27-11-13-4-2-5-15(8-13)29-19(32)10-26/h2-9,12H,10-11,26H2,1H3,(H,29,32)(H,27,28,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378806
(CHEMBL1223411)Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2c(F)cccc2F)c1=O |(4.09,-13.59,;4.09,-12.05,;2.77,-11.29,;1.44,-12.06,;.11,-11.29,;-1.22,-12.06,;-2.56,-11.3,;-3.89,-12.07,;-3.88,-13.62,;-5.22,-14.39,;-6.55,-13.62,;-6.55,-12.08,;-7.88,-11.31,;-5.22,-11.31,;.1,-9.76,;1.42,-8.98,;2.77,-9.74,;4.1,-8.97,;5.43,-9.75,;6.76,-8.98,;6.76,-7.45,;5.43,-6.68,;8.09,-6.68,;9.43,-7.45,;9.43,-8.99,;8.09,-9.76,;8.09,-11.3,;5.43,-11.29,;6.76,-12.06,)| Show InChI InChI=1S/C21H17F2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-26-21(27-19)25-10-12-4-2-5-14(24)8-12/h2-9,11H,10,24H2,1H3,(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378807
(CHEMBL1223412)Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2ccccc2Br)c1=O Show InChI InChI=1S/C21H18BrN5O/c1-27-19-14(10-17(20(27)28)16-7-2-3-8-18(16)22)12-25-21(26-19)24-11-13-5-4-6-15(23)9-13/h2-10,12H,11,23H2,1H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378804
(CHEMBL1223344)Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2ccccc2Cl)c1=O Show InChI InChI=1S/C21H18ClN5O/c1-27-19-14(10-17(20(27)28)16-7-2-3-8-18(16)22)12-25-21(26-19)24-11-13-5-4-6-15(23)9-13/h2-10,12H,11,23H2,1H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378808
(CHEMBL1223413)Show SMILES CSc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-11.39,-21.23,;-10.05,-20.46,;-8.72,-21.23,;-8.72,-22.77,;-7.39,-23.54,;-6.05,-22.77,;-6.05,-21.22,;-4.72,-20.45,;-3.39,-21.21,;-2.06,-20.44,;-2.07,-18.91,;-.75,-18.13,;.6,-18.89,;1.93,-18.12,;3.26,-18.9,;4.59,-18.13,;4.59,-16.6,;3.26,-15.83,;5.92,-15.83,;7.26,-16.6,;7.26,-18.14,;5.93,-18.91,;5.92,-20.45,;3.26,-20.44,;4.59,-21.21,;1.93,-21.2,;1.92,-22.74,;.6,-20.44,;-.73,-21.21,;-7.39,-20.46,)| Show InChI InChI=1S/C22H18Cl2N4OS/c1-28-20-14(10-16(21(28)29)19-17(23)7-4-8-18(19)24)12-26-22(27-20)25-11-13-5-3-6-15(9-13)30-2/h3-10,12H,11H2,1-2H3,(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378809
(CHEMBL1223481)Show SMILES CCCCCCNc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(8.22,-20.73,;9.56,-21.5,;10.89,-20.73,;12.22,-21.5,;13.56,-20.73,;14.89,-21.5,;16.22,-20.73,;17.56,-21.5,;17.56,-23.04,;18.89,-23.81,;20.23,-23.04,;20.22,-21.49,;21.55,-20.71,;22.89,-21.48,;24.22,-20.7,;24.21,-19.17,;25.53,-18.4,;26.88,-19.16,;28.21,-18.39,;29.54,-19.16,;30.87,-18.4,;30.87,-16.86,;29.54,-16.1,;32.2,-16.09,;33.54,-16.87,;33.54,-18.41,;32.21,-19.17,;32.2,-20.71,;29.54,-20.7,;30.88,-21.48,;28.21,-21.47,;28.2,-23.01,;26.88,-20.7,;25.55,-21.48,;18.89,-20.73,)| Show InChI InChI=1S/C27H29Cl2N5O/c1-3-4-5-6-13-30-20-10-7-9-18(14-20)16-31-27-32-17-19-15-21(26(35)34(2)25(19)33-27)24-22(28)11-8-12-23(24)29/h7-12,14-15,17,30H,3-6,13,16H2,1-2H3,(H,31,32,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50378805
(CHEMBL1223410)Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2ccccc2)c1=O Show InChI InChI=1S/C21H19N5O/c1-26-19-16(11-18(20(26)27)15-7-3-2-4-8-15)13-24-21(25-19)23-12-14-6-5-9-17(22)10-14/h2-11,13H,12,22H2,1H3,(H,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Iowa State University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant c-Abl after 30 mins |
Bioorg Med Chem 18: 6316-21 (2010)
Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X |
More data for this
Ligand-Target Pair | |
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