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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'zhuang' and Initial = 'x'   
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 0.900n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 1n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


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



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091765
PNG
(CHEMBL3582396)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C24H14F2N6O2S/c25-20-5-6-21(32-35(33,34)17-2-1-9-28-14-17)22(26)18(20)4-3-15-12-19-23(16-7-10-27-11-8-16)30-31-24(19)29-13-15/h1-2,5-14,32H,(H,29,30,31)
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n/an/a 3n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110429
PNG
(CHEMBL3605774)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CC3)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H23F3N6O/c1-17-3-5-21(9-20(17)6-4-19-13-32-27(33-14-19)36-23-7-8-23)26(38)35-24-10-22(28(29,30)31)11-25(12-24)37-15-18(2)34-16-37/h3,5,9-16,23H,7-8H2,1-2H3,(H,35,38)(H,32,33,36)
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n/an/a 5n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110426
PNG
(CHEMBL3605771)
Show SMILES CNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1
Show InChI InChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32)
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n/an/a 6n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110425
PNG
(CHEMBL3605770)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(N)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)
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n/an/a 7n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110425
PNG
(CHEMBL3605770)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(N)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)
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n/an/a 8n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110429
PNG
(CHEMBL3605774)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CC3)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H23F3N6O/c1-17-3-5-21(9-20(17)6-4-19-13-32-27(33-14-19)36-23-7-8-23)26(38)35-24-10-22(28(29,30)31)11-25(12-24)37-15-18(2)34-16-37/h3,5,9-16,23H,7-8H2,1-2H3,(H,35,38)(H,32,33,36)
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n/an/a 9n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091819
PNG
(CHEMBL3582394)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]nc(C3CC3)c2c1
Show InChI InChI=1S/C22H15F2N5O2S/c23-18-7-8-19(29-32(30,31)15-2-1-9-25-12-15)20(24)16(18)6-3-13-10-17-21(14-4-5-14)27-28-22(17)26-11-13/h1-2,7-12,14,29H,4-5H2,(H,26,27,28)
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n/an/a 10n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110426
PNG
(CHEMBL3605771)
Show SMILES CNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1
Show InChI InChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32)
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n/an/a 10n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091712
PNG
(CHEMBL3582400)
Show SMILES Fc1ccc(cc1)-c1n[nH]c2ncc(cc12)C#Cc1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F
Show InChI InChI=1S/C32H35F2N5O5/c1-43-18-26-27(29(40)44-2)28(20-8-11-24(33)25(34)16-20)39(31(42)37-26)30(41)36-22-9-10-23(17-22)38-14-12-32(19-35,13-15-38)21-6-4-3-5-7-21/h3-8,11,16,22-23,28H,9-10,12-15,17-18H2,1-2H3,(H,36,41)(H,37,42)/t22?,23-,28-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 14n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091796
PNG
(CHEMBL3582395)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]nc(-c3ccccc3)c2c1
Show InChI InChI=1S/C8H17N3O2/c9-4-2-1-3-7(8(12)13)11-6-5-10/h5,7,10-11H,1-4,6,9H2,(H,12,13)/t7-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091864
PNG
(CHEMBL3582391)
Show SMILES COc1n[nH]c2ncc(cc12)C#Cc1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F
Show InChI InChI=1S/C20H13F2N5O3S/c1-30-20-15-9-12(10-24-19(15)25-26-20)4-5-14-16(21)6-7-17(18(14)22)27-31(28,29)13-3-2-8-23-11-13/h2-3,6-11,27H,1H3,(H,24,25,26)
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n/an/a 17n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110430
PNG
(CHEMBL3605775)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NCCO)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33)
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n/an/a 18n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110427
PNG
(CHEMBL3605772)
Show SMILES CCNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1
Show InChI InChI=1S/C27H23F3N6O/c1-4-31-26-32-13-19(14-33-26)6-8-20-9-21(7-5-17(20)2)25(37)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(3)34-16-36/h5,7,9-16H,4H2,1-3H3,(H,35,37)(H,31,32,33)
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n/an/a 19n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110430
PNG
(CHEMBL3605775)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NCCO)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33)
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n/an/a 19n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091762
PNG
(CHEMBL3582399)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]nc(-c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H14ClF2N5O2S/c26-17-6-4-16(5-7-17)24-20-12-15(13-30-25(20)32-31-24)3-8-19-21(27)9-10-22(23(19)28)33-36(34,35)18-2-1-11-29-14-18/h1-2,4-7,9-14,33H,(H,30,31,32)
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n/an/a 21n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50434093
PNG
(CHEMBL2381353)
Show SMILES CC(C)c1cccc(c1)-n1cc(nn1)C(=O)c1ccccc1N
Show InChI InChI=1S/C18H18N4O/c1-12(2)13-6-5-7-14(10-13)22-11-17(20-21-22)18(23)15-8-3-4-9-16(15)19/h3-12H,19H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with ...


J Med Chem 56: 4631-40 (2013)


Article DOI: 10.1021/jm4003928
BindingDB Entry DOI: 10.7270/Q2GX4CZW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110432
PNG
(CHEMBL3605777)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC(C)(C)C)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N6O/c1-18-6-8-22(10-21(18)9-7-20-14-33-27(34-15-20)37-28(3,4)5)26(39)36-24-11-23(29(30,31)32)12-25(13-24)38-16-19(2)35-17-38/h6,8,10-17H,1-5H3,(H,36,39)(H,33,34,37)
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n/an/a 24n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091820
PNG
(CHEMBL3582393)
Show SMILES Cc1n[nH]c2ncc(cc12)C#Cc1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F
Show InChI InChI=1S/C20H13F2N5O2S/c1-12-16-9-13(10-24-20(16)26-25-12)4-5-15-17(21)6-7-18(19(15)22)27-30(28,29)14-3-2-8-23-11-14/h2-3,6-11,27H,1H3,(H,24,25,26)
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n/an/a 25n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110432
PNG
(CHEMBL3605777)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC(C)(C)C)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N6O/c1-18-6-8-22(10-21(18)9-7-20-14-33-27(34-15-20)37-28(3,4)5)26(39)36-24-11-23(29(30,31)32)12-25(13-24)38-16-19(2)35-17-38/h6,8,10-17H,1-5H3,(H,36,39)(H,33,34,37)
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n/an/a 28n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110427
PNG
(CHEMBL3605772)
Show SMILES CCNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1
Show InChI InChI=1S/C27H23F3N6O/c1-4-31-26-32-13-19(14-33-26)6-8-20-9-21(7-5-17(20)2)25(37)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(3)34-16-36/h5,7,9-16H,4H2,1-3H3,(H,35,37)(H,31,32,33)
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n/an/a 30n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US9388165, Refer...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 33n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50434098
PNG
(CHEMBL2381477)
Show SMILES CC(C)c1ccc(cc1)-n1cc(nn1)C(=O)c1ccccc1N
Show InChI InChI=1S/C18H18N4O/c1-12(2)13-7-9-14(10-8-13)22-11-17(20-21-22)18(23)15-5-3-4-6-16(15)19/h3-12H,19H2,1-2H3
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n/an/a 41n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with ...


J Med Chem 56: 4631-40 (2013)


Article DOI: 10.1021/jm4003928
BindingDB Entry DOI: 10.7270/Q2GX4CZW
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)
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091881
PNG
(CHEMBL3582388)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]ccc2c1
Show InChI InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18?,22-,23+/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091957
PNG
(CHEMBL3582387)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]ncc2c1
Show InChI InChI=1S/C19H11F2N5O2S/c20-16-5-6-17(26-29(27,28)14-2-1-7-22-11-14)18(21)15(16)4-3-12-8-13-10-24-25-19(13)23-9-12/h1-2,5-11,26H,(H,23,24,25)
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n/an/a 51n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50092011
PNG
(CHEMBL3582384)
Show SMILES Fc1cccc(c1)S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C20H11F3N4O2S/c21-14-2-1-3-15(9-14)30(28,29)27-18-7-6-17(22)16(19(18)23)5-4-12-8-13-11-25-26-20(13)24-10-12/h1-3,6-11,27H,(H,24,25,26)
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n/an/a 68n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50434084
PNG
(CHEMBL2381362)
Show SMILES COC(=O)c1cccc(c1)-n1cc(nn1)C(=O)c1ccccc1N
Show InChI InChI=1S/C17H14N4O3/c1-24-17(23)11-5-4-6-12(9-11)21-10-15(19-20-21)16(22)13-7-2-3-8-14(13)18/h2-10H,18H2,1H3
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n/an/a 72n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with ...


J Med Chem 56: 4631-40 (2013)


Article DOI: 10.1021/jm4003928
BindingDB Entry DOI: 10.7270/Q2GX4CZW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50110431
PNG
(CHEMBL3605776)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CCCCC3)nc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C31H29F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h8,10,12-19,26H,3-7H2,1-2H3,(H,38,41)(H,35,36,39)
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n/an/a 93n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay


Bioorg Med Chem Lett 25: 3458-63 (2015)


BindingDB Entry DOI: 10.7270/Q2FN180W
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50434088
PNG
(CHEMBL2381358)
Show SMILES CC(C)(C)c1cccc(c1)-n1cc(nn1)C(=O)c1ccccc1N
Show InChI InChI=1S/C19H20N4O/c1-19(2,3)13-7-6-8-14(11-13)23-12-17(21-22-23)18(24)15-9-4-5-10-16(15)20/h4-12H,20H2,1-3H3
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n/an/a 94n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with ...


J Med Chem 56: 4631-40 (2013)


Article DOI: 10.1021/jm4003928
BindingDB Entry DOI: 10.7270/Q2GX4CZW
More data for this
Ligand-Target Pair
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)
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50434083
PNG
(CHEMBL2381363)
Show SMILES CCOC(=O)c1cccc(c1)-n1cc(nn1)C(=O)c1ccccc1N
Show InChI InChI=1S/C18H16N4O3/c1-2-25-18(24)12-6-5-7-13(10-12)22-11-16(20-21-22)17(23)14-8-3-4-9-15(14)19/h3-11H,2,19H2,1H3
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n/an/a 100n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with ...


J Med Chem 56: 4631-40 (2013)


Article DOI: 10.1021/jm4003928
BindingDB Entry DOI: 10.7270/Q2GX4CZW
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50091763
PNG
(CHEMBL3582398)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1C#Cc1cnc2[nH]nc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C25H14ClF2N5O2S/c26-17-4-1-3-16(12-17)24-20-11-15(13-30-25(20)32-31-24)6-7-19-21(27)8-9-22(23(19)28)33-36(34,35)18-5-2-10-29-14-18/h1-5,8-14,33H,(H,30,31,32)
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n/an/a 107n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human recombinant B-Raf V600E mutant by FRET-based Z'-lyte assay


ACS Med Chem Lett 6: 543-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00039
BindingDB Entry DOI: 10.7270/Q26W9CT5
More data for this
Ligand-Target Pair
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