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Compile Data Set for Download or QSAR

Found 329 hits for UniProtKB: P11274    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
Target
(Institution)
LigandTarget
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens)
Imatinib
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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ZINC 0

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Article
PubMed
14.0n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens)
NILOTINIB
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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PubMed
n/an/a 0.33n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178270
PNG
Show SMILES CN(C)C1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H32F3N9O/c1-19-4-5-20(13-28(19)43-18-27(38-40-43)22-12-23-16-36-39-29(23)35-15-22)30(44)37-24-7-6-21(26(14-24)31(32,33)34)17-42-10-8-25(9-11-42)41(2)3/h4-7,12-16,18,25H,8-11,17H2,1-3H3,(H,37,44)(H,35,36,39)
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n/an/a 0.33n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178277
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H25ClF3N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37)
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PubMed
n/an/a 0.36n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178271
PNG
Show SMILES CN1C[C@H]2CN(Cc3ccc(NC(=O)c4ccc(C)c(c4)-n4cc(nn4)-c4cnc5[nH]ncc5c4)cc3C(F)(F)F)C[C@H]2C1
Show InChI InChI=1S/C31H30F3N9O/c1-18-3-4-19(8-28(18)43-17-27(38-40-43)21-7-22-11-36-39-29(22)35-10-21)30(44)37-25-6-5-20(26(9-25)31(32,33)34)14-42-15-23-12-41(2)13-24(23)16-42/h3-11,17,23-24H,12-16H2,1-2H3,(H,37,44)(H,35,36,39)/t23-,24+
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n/an/a 0.41n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178276
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H25F4N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37)
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n/an/a 0.42n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178268
PNG
Show SMILES CN1CCCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H30F3N9O/c1-19-4-5-20(13-27(19)42-18-26(37-39-42)22-12-23-16-35-38-28(23)34-15-22)29(43)36-24-7-6-21(25(14-24)30(31,32)33)17-41-9-3-8-40(2)10-11-41/h4-7,12-16,18H,3,8-11,17H2,1-2H3,(H,36,43)(H,34,35,38)
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n/an/a 0.45n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177649
PNG
Show SMILES CN(C)[C@@H]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)C1
Show InChI InChI=1S/C30H30F3N9O/c1-18-4-5-19(11-27(18)42-17-26(37-39-42)21-10-22-14-35-38-28(22)34-13-21)29(43)36-23-7-6-20(25(12-23)30(31,32)33)15-41-9-8-24(16-41)40(2)3/h4-7,10-14,17,24H,8-9,15-16H2,1-3H3,(H,36,43)(H,34,35,38)/t24-/m1/s1
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n/an/a 0.45n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177648
PNG
Show SMILES CN(C)[C@H]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)C1
Show InChI InChI=1S/C30H30F3N9O/c1-18-4-5-19(11-27(18)42-17-26(37-39-42)21-10-22-14-35-38-28(22)34-13-21)29(43)36-23-7-6-20(25(12-23)30(31,32)33)15-41-9-8-24(16-41)40(2)3/h4-7,10-14,17,24H,8-9,15-16H2,1-3H3,(H,36,43)(H,34,35,38)/t24-/m0/s1
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n/an/a 0.52n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177632
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4ccccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N8O/c1-20-6-7-21(15-26(20)41-19-25(36-37-41)27-17-34-28-5-3-4-10-40(27)28)29(42)35-23-9-8-22(24(16-23)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,42)
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n/an/a 0.52n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375971
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCCN(C)C)cc1
Show InChI InChI=1S/C28H30N6O3/c1-34(2)16-5-17-37-23-10-8-22(9-11-23)31-27(35)20-7-12-26(36-3)25(18-20)33-28-30-15-13-24(32-28)21-6-4-14-29-19-21/h4,6-15,18-19H,5,16-17H2,1-3H3,(H,31,35)(H,30,32,33)
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n/an/a 0.52n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177646
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]nc(C)c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H30F3N9O/c1-18-4-5-20(13-27(18)42-17-26(37-39-42)22-12-24-19(2)36-38-28(24)34-15-22)29(43)35-23-7-6-21(25(14-23)30(31,32)33)16-41-10-8-40(3)9-11-41/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,35,43)(H,34,36,38)
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PubMed
n/an/a 0.52n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178269
PNG
Show SMILES CN1CCN(CC1)C1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C34H37F3N10O/c1-22-3-4-23(16-31(22)47-21-30(41-43-47)25-15-26-19-39-42-32(26)38-18-25)33(48)40-27-6-5-24(29(17-27)34(35,36)37)20-45-9-7-28(8-10-45)46-13-11-44(2)12-14-46/h3-6,15-19,21,28H,7-14,20H2,1-2H3,(H,40,48)(H,38,39,42)
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PubMed
n/an/a 0.52n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177634
PNG
Show SMILES CNc1ncc(cn1)-c1cn(nn1)-c1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H30F3N9O/c1-18-4-5-19(12-25(18)40-17-24(36-37-40)21-14-33-27(32-2)34-15-21)26(41)35-22-7-6-20(23(13-22)28(29,30)31)16-39-10-8-38(3)9-11-39/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,35,41)(H,32,33,34)
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n/an/a 0.54n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177645
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H28F3N9O/c1-18-3-4-19(12-26(18)41-17-25(36-38-41)21-11-22-15-34-37-27(22)33-14-21)28(42)35-23-6-5-20(24(13-23)29(30,31)32)16-40-9-7-39(2)8-10-40/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,35,42)(H,33,34,37)
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n/an/a 0.6n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177642
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4[nH]ccc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N8O/c1-19-3-4-21(14-27(19)41-18-26(37-38-41)23-13-20-7-8-34-28(20)35-16-23)29(42)36-24-6-5-22(25(15-24)30(31,32)33)17-40-11-9-39(2)10-12-40/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,34,35)(H,36,42)
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n/an/a 0.69n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178278
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Br)c(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H25BrF3N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37)
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Article
PubMed
n/an/a 0.7n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177647
PNG
Show SMILES Cc1ccc(cc1-n1cc(nn1)-c1cnc2[nH]ncc2c1)C(=O)Nc1ccc(CN2CCCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F3N8O/c1-17-4-5-18(11-25(17)39-16-24(35-37-39)20-10-21-14-33-36-26(21)32-13-20)27(40)34-22-7-6-19(15-38-8-2-3-9-38)23(12-22)28(29,30)31/h4-7,10-14,16H,2-3,8-9,15H2,1H3,(H,34,40)(H,32,33,36)
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PubMed
n/an/a 0.72n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177633
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc(N)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C27H28F3N9O/c1-17-3-4-18(11-24(17)39-16-23(35-36-39)20-13-32-26(31)33-14-20)25(40)34-21-6-5-19(22(12-21)27(28,29)30)15-38-9-7-37(2)8-10-38/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,34,40)(H2,31,32,33)
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n/an/a 0.78n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens)
BMS-354825
PNG
(CHEMBL1421 | DASATINIB | N-(2-Chloro-6-methylpheny...)
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 0.8n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178279
PNG
Show SMILES CCc1ccc(cc1-n1cc(nn1)-c1cnc2[nH]ncc2c1)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H30F3N9O/c1-3-19-4-5-20(13-27(19)42-18-26(37-39-42)22-12-23-16-35-38-28(23)34-15-22)29(43)36-24-7-6-21(25(14-24)30(31,32)33)17-41-10-8-40(2)9-11-41/h4-7,12-16,18H,3,8-11,17H2,1-2H3,(H,36,43)(H,34,35,38)
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n/an/a 0.98n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178275
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-n3cc(nn3)-c3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H26F3N9O/c1-38-7-9-39(10-8-38)16-19-5-6-22(13-24(19)28(29,30)31)34-27(41)18-3-2-4-23(12-18)40-17-25(35-37-40)20-11-21-15-33-36-26(21)32-14-20/h2-6,11-15,17H,7-10,16H2,1H3,(H,34,41)(H,32,33,36)
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n/an/a 1.01n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177636
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc(NC4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F3N9O/c1-19-3-4-20(13-27(19)42-18-26(38-39-42)22-15-34-29(35-16-22)37-23-7-8-23)28(43)36-24-6-5-21(25(14-24)30(31,32)33)17-41-11-9-40(2)10-12-41/h3-6,13-16,18,23H,7-12,17H2,1-2H3,(H,36,43)(H,34,35,37)
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178273
PNG
Show SMILES Cc1ccc(cc1-n1cc(nn1)-c1cnc2[nH]ncc2c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cncn1
Show InChI InChI=1S/C25H17F3N10O/c1-14-2-3-15(5-22(14)37-11-21(34-36-37)16-4-17-10-31-35-23(17)30-9-16)24(39)33-19-6-18(25(26,27)28)7-20(8-19)38-13-29-12-32-38/h2-13H,1H3,(H,33,39)(H,30,31,35)
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n/an/a 1.03n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens)
Imatinib
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 1.1n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177635
PNG
Show SMILES CCNc1ncc(cn1)-c1cn(nn1)-c1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H32F3N9O/c1-4-33-28-34-15-22(16-35-28)25-18-41(38-37-25)26-13-20(6-5-19(26)2)27(42)36-23-8-7-21(24(14-23)29(30,31)32)17-40-11-9-39(3)10-12-40/h5-8,13-16,18H,4,9-12,17H2,1-3H3,(H,36,42)(H,33,34,35)
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n/an/a 1.18n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL1214141
PNG
(N-(4-Methyl-3-(1-methyl-7-(6-methylpyridin-3-ylami...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
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n/an/a 1.25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL1214141
PNG
(N-(4-Methyl-3-(1-methyl-7-(6-methylpyridin-3-ylami...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
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n/an/a 1.25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178267
PNG
Show SMILES Cc1ccc(cc1-n1cc(nn1)-c1cnc2[nH]ncc2c1)C(=O)Nc1ccc(CN2CCOCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F3N8O2/c1-17-2-3-18(11-25(17)39-16-24(35-37-39)20-10-21-14-33-36-26(21)32-13-20)27(40)34-22-5-4-19(23(12-22)28(29,30)31)15-38-6-8-41-9-7-38/h2-5,10-14,16H,6-9,15H2,1H3,(H,34,40)(H,32,33,36)
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n/an/a 1.42n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375973
PNG
Show SMILES CCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C29H32N6O3/c1-4-35(5-2)17-18-38-24-11-9-23(10-12-24)32-28(36)21-8-13-27(37-3)26(19-21)34-29-31-16-14-25(33-29)22-7-6-15-30-20-22/h6-16,19-20H,4-5,17-18H2,1-3H3,(H,32,36)(H,31,33,34)
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n/an/a 1.5n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178272
PNG
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)-n2cc(nn2)-c2cnc3[nH]ncc3c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H20F3N9O/c1-15-3-4-17(6-24(15)39-13-23(35-37-39)18-5-19-11-33-36-25(19)31-10-18)26(40)34-21-7-20(27(28,29)30)8-22(9-21)38-12-16(2)32-14-38/h3-14H,1-2H3,(H,34,40)(H,31,33,36)
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n/an/a 1.66n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2178274
PNG
Show SMILES Cc1ncn(n1)-c1cc(NC(=O)c2ccc(C)c(c2)-n2cc(nn2)-c2cnc3[nH]ncc3c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H19F3N10O/c1-14-3-4-16(6-23(14)38-12-22(34-37-38)17-5-18-11-32-35-24(18)30-10-17)25(40)33-20-7-19(26(27,28)29)8-21(9-20)39-13-31-15(2)36-39/h3-13H,1-2H3,(H,33,40)(H,30,32,35)
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n/an/a 1.94n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens)
PD173955
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
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)
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n/an/a 2.0n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl fusion protein


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177631
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnn4cccnc34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H28F3N9O/c1-19-4-5-20(14-26(19)41-18-25(36-37-41)23-16-34-40-9-3-8-33-27(23)40)28(42)35-22-7-6-21(24(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42)
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n/an/a 2.25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375972
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C27H28N6O3/c1-33(2)15-16-36-22-9-7-21(8-10-22)30-26(34)19-6-11-25(35-3)24(17-19)32-27-29-14-12-23(31-27)20-5-4-13-28-18-20/h4-14,17-18H,15-16H2,1-3H3,(H,30,34)(H,29,31,32)
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n/an/a 2.3n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177650
PNG
Show SMILES Cc1ccc(cc1-n1cc(nn1)-c1cnc2[nH]ncc2c1)C(=O)Nc1ccc(CN2CCCCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N8O/c1-18-5-6-19(12-26(18)40-17-25(36-38-40)21-11-22-15-34-37-27(22)33-14-21)28(41)35-23-8-7-20(24(13-23)29(30,31)32)16-39-9-3-2-4-10-39/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,41)(H,33,34,37)
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n/an/a 2.56n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177629
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H28F3N9O/c1-19-5-6-20(14-25(19)40-18-24(36-37-40)26-16-33-27-4-3-9-34-41(26)27)28(42)35-22-8-7-21(23(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42)
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n/an/a 2.67n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375892
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C23H18FN5O2/c1-31-21-8-7-15(22(30)27-18-6-2-5-17(24)13-18)12-20(21)29-23-26-11-9-19(28-23)16-4-3-10-25-14-16/h2-14H,1H3,(H,27,30)(H,26,28,29)
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n/an/a 3.2n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177630
PNG
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)-n3cc(nn3)-c3cnc4ncccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H28F3N9O/c1-19-4-5-20(14-25(19)41-18-24(36-37-41)26-16-34-28-33-8-3-9-40(26)28)27(42)35-22-7-6-21(23(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42)
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n/an/a 3.44n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375900
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ncccn1
Show InChI InChI=1S/C21H17N7O2/c1-30-18-6-5-14(19(29)28-20-23-9-3-10-24-20)12-17(18)27-21-25-11-7-16(26-21)15-4-2-8-22-13-15/h2-13H,1H3,(H,25,26,27)(H,23,24,28,29)
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n/an/a 3.8n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL205723
PNG
(N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylami...)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)CC1
Show InChI InChI=1S/C29H29F3N8O/c1-19-3-6-23(14-26(19)38-28-35-8-7-25(37-28)22-15-33-18-34-16-22)36-27(41)20-4-5-21(24(13-20)29(30,31)32)17-40-11-9-39(2)10-12-40/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,36,41)(H,35,37,38)
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n/an/a 4.0n/an/an/an/an/an/a



The First People's Hospital of Hangzhou

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL206834
PNG
((S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N...)
Show SMILES CN(C)[C@H]1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)C1
Show InChI InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
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n/an/a 4.0n/an/an/an/an/an/a



The First People's Hospital of Hangzhou

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2376496
PNG
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2sc(cc12)C(=O)NC(C)(C)c1ccccc1
Show InChI InChI=1S/C27H30N6O2S/c1-27(2,19-7-5-4-6-8-19)29-25(35)22-17-21-23(30-31-26(21)36-22)28-24(34)18-9-11-20(12-10-18)33-15-13-32(3)14-16-33/h4-12,17H,13-16H2,1-3H3,(H,29,35)(H2,28,30,31,34)
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n/an/a 4.1n/an/an/an/an/an/a



The First People's Hospital of Hangzhou

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375889
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C23H17ClFN5O2/c1-32-21-7-4-14(22(31)28-16-5-6-18(25)17(24)12-16)11-20(21)30-23-27-10-8-19(29-23)15-3-2-9-26-13-15/h2-13H,1H3,(H,28,31)(H,27,29,30)
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n/an/a 4.7n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375891
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C23H18BrN5O2/c1-31-21-9-4-15(22(30)27-18-7-5-17(24)6-8-18)13-20(21)29-23-26-12-10-19(28-23)16-3-2-11-25-14-16/h2-14H,1H3,(H,27,30)(H,26,28,29)
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n/an/a 4.8n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL203343
PNG
(N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino...)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C30H30F3N7O/c1-20-5-8-24(17-27(20)38-29-35-11-9-26(37-29)22-4-3-10-34-18-22)36-28(41)21-6-7-23(25(16-21)30(31,32)33)19-40-14-12-39(2)13-15-40/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,41)(H,35,37,38)
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n/an/a 5.0n/an/an/an/an/an/a



The First People's Hospital of Hangzhou

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2177637
PNG
Show SMILES CC(C)Nc1ncc(cn1)-c1cn(nn1)-c1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H34F3N9O/c1-19(2)36-29-34-15-23(16-35-29)26-18-42(39-38-26)27-13-21(6-5-20(27)3)28(43)37-24-8-7-22(25(14-24)30(31,32)33)17-41-11-9-40(4)10-12-41/h5-8,13-16,18-19H,9-12,17H2,1-4H3,(H,37,43)(H,34,35,36)
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n/an/a 5.96n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL2375977
PNG
Show SMILES COc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C30H32N6O4/c1-38-28-10-5-22(20-27(28)35-30-32-13-11-26(34-30)23-4-2-12-31-21-23)29(37)33-24-6-8-25(9-7-24)40-17-3-14-36-15-18-39-19-16-36/h2,4-13,20-21H,3,14-19H2,1H3,(H,33,37)(H,32,34,35)
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n/an/a 6.3n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens)
CHEMBL383010
PNG
(3-bromo-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2...)
Show SMILES CN1CCN(Cc2ccc(cc2Br)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H30BrN7O/c1-20-5-8-24(17-27(20)35-29-32-11-9-26(34-29)22-4-3-10-31-18-22)33-28(38)21-6-7-23(25(30)16-21)19-37-14-12-36(2)13-15-37/h3-11,16-18H,12-15,19H2,1-2H3,(H,33,38)(H,32,34,35)
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n/an/a 7.1n/an/an/an/an/an/a



The First People's Hospital of Hangzhou

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens)
CHEMBL1077317
PNG
((E)-3-(2-(6-(cyclopropylamino)-7H-purin-9(8H)-yl)v...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\N3CNc4c3ncnc4NC3CC3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-15,22,36H,5-6,16H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+
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n/an/a 8.0n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl


Citation and Details
More data for this
Ligand-Target Pair
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