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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50042416   
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
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 0.260n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 0.330n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425780
PNG
(CHEMBL2316582)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
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n/an/a 0.340n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425791
PNG
(CHEMBL2316583)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3cccc(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H25F3N6O/c1-36-9-11-37(12-10-36)18-22-7-8-24(15-25(22)28(29,30)31)34-27(38)21-4-2-3-19(13-21)5-6-20-14-23-17-33-35-26(23)32-16-20/h2-4,7-8,13-17H,9-12,18H2,1H3,(H,34,38)(H,32,33,35)
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n/an/a 0.580n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425787
PNG
(CHEMBL2316869)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]nc(C)c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N6O/c1-19-4-6-23(15-22(19)7-5-21-14-26-20(2)36-37-28(26)34-17-21)29(40)35-25-9-8-24(27(16-25)30(31,32)33)18-39-12-10-38(3)11-13-39/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,35,40)(H,34,36,37)
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n/an/a 0.75n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425788
PNG
(CHEMBL2316586)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H24ClF3N6O/c1-37-8-10-38(11-9-37)17-21-4-6-23(14-24(21)28(30,31)32)35-27(39)20-5-7-25(29)19(13-20)3-2-18-12-22-16-34-36-26(22)33-15-18/h4-7,12-16H,8-11,17H2,1H3,(H,35,39)(H,33,34,36)
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n/an/a 0.830n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425786
PNG
(CHEMBL2316870)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]nc(C5CC5)c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C32H31F3N6O/c1-20-3-5-24(16-23(20)6-4-21-15-27-29(22-7-8-22)38-39-30(27)36-18-21)31(42)37-26-10-9-25(28(17-26)32(33,34)35)19-41-13-11-40(2)12-14-41/h3,5,9-10,15-18,22H,7-8,11-14,19H2,1-2H3,(H,37,42)(H,36,38,39)
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n/an/a 0.840n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425782
PNG
(CHEMBL2316580)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4n(C)ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N6O/c1-20-4-6-23(15-22(20)7-5-21-14-25-18-35-38(3)28(25)34-17-21)29(40)36-26-9-8-24(27(16-26)30(31,32)33)19-39-12-10-37(2)11-13-39/h4,6,8-9,14-18H,10-13,19H2,1-3H3,(H,36,40)
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n/an/a 1.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425790
PNG
(CHEMBL2316584)
Show SMILES CCc1ccc(cc1C#Cc1cnc2[nH]ncc2c1)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N6O/c1-3-21-6-7-23(15-22(21)5-4-20-14-25-18-35-37-28(25)34-17-20)29(40)36-26-9-8-24(27(16-26)30(31,32)33)19-39-12-10-38(2)11-13-39/h6-9,14-18H,3,10-13,19H2,1-2H3,(H,36,40)(H,34,35,37)
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n/an/a 1.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425781
PNG
(CHEMBL2316581)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4ncnn4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H26F3N7O/c1-19-3-5-22(13-21(19)6-4-20-15-32-27-33-18-34-38(27)16-20)26(39)35-24-8-7-23(25(14-24)28(29,30)31)17-37-11-9-36(2)10-12-37/h3,5,7-8,13-16,18H,9-12,17H2,1-2H3,(H,35,39)
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n/an/a 3.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425785
PNG
(CHEMBL2316871)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]nc(-c5ccccc5)c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C35H31F3N6O/c1-23-8-10-27(19-26(23)11-9-24-18-30-32(25-6-4-3-5-7-25)41-42-33(30)39-21-24)34(45)40-29-13-12-28(31(20-29)35(36,37)38)22-44-16-14-43(2)15-17-44/h3-8,10,12-13,18-21H,14-17,22H2,1-2H3,(H,40,45)(H,39,41,42)
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n/an/a 4.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425789
PNG
(CHEMBL2316585)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H29F3N6O/c1-39-10-12-40(13-11-39)19-24-6-8-26(16-28(24)31(32,33)34)37-30(41)23-7-9-27(21-4-5-21)22(15-23)3-2-20-14-25-18-36-38-29(25)35-17-20/h6-9,14-18,21H,4-5,10-13,19H2,1H3,(H,37,41)(H,35,36,38)
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n/an/a 7.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425784
PNG
(CHEMBL2316872)
Show SMILES COc1n[nH]c2ncc(cc12)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N6O2/c1-19-4-6-22(15-21(19)7-5-20-14-25-27(34-17-20)36-37-29(25)41-3)28(40)35-24-9-8-23(26(16-24)30(31,32)33)18-39-12-10-38(2)11-13-39/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,35,40)(H,34,36,37)
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n/an/a 7.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425783
PNG
(CHEMBL2316579)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H28F3N5O/c1-20-3-6-23(16-22(20)7-4-21-5-10-28-25(15-21)18-34-36-28)29(39)35-26-9-8-24(27(17-26)30(31,32)33)19-38-13-11-37(2)12-14-38/h3,5-6,8-10,15-18H,11-14,19H2,1-2H3,(H,34,36)(H,35,39)
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n/an/a 14n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 44n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 98n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50425780
PNG
(CHEMBL2316582)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
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CHEMBL
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UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 after 30 mins


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50425780
PNG
(CHEMBL2316582)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 990n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 after 30 mins


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425780
PNG
(CHEMBL2316582)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.340n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to phosphorylated wild type ABL1 (unknown origin) after 1 hr


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425780
PNG
(CHEMBL2316582)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.320n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to nonphosphorylated wild type ABL1 (unknown origin) after 1 hr


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair