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Compile Data Set for Download or QSAR

Found 8 hits of kd data for complexid = 50000271   
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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328136
PNG
(6-(1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)...)
Show SMILES FC(F)(F)Oc1ccc(Nc2cc(ncn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C14H10F3N5O/c15-14(16,17)23-11-3-1-10(2-4-11)22-13-5-12(18-8-19-13)9-6-20-21-7-9/h1-8H,(H,20,21)(H,18,19,22)
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PubMed
n/an/an/a 43n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328138
PNG
((4-methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)ph...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
Show InChI InChI=1S/C19H18F3N5O2S/c1-26-6-8-27(9-7-26)18(28)15-10-14-16(23-11-24-17(14)30-15)25-12-2-4-13(5-3-12)29-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,23,24,25)
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PubMed
n/an/an/a 46n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328137
PNG
(6-(1-methyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethox...)
Show SMILES Cn1cc(cn1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C15H12F3N5O/c1-23-8-10(7-21-23)13-6-14(20-9-19-13)22-11-2-4-12(5-3-11)24-15(16,17)18/h2-9H,1H3,(H,19,20,22)
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Article
PubMed
n/an/an/a 57n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50325999
PNG
(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
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Article
PubMed
n/an/an/a 92n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328135
PNG
(CHEMBL1257308 | N-(4-(6-(4-(trifluoromethoxy)pheny...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H15F3N4O3S/c1-29(26,27)25-14-4-2-12(3-5-14)16-10-17(23-11-22-16)24-13-6-8-15(9-7-13)28-18(19,20)21/h2-11,25H,1H3,(H,22,23,24)
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PC sid
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Article
PubMed
n/an/an/a 114n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328125
PNG
(1-(pyridin-4-ylmethyl)-N-(4-(trifluoromethoxy)phen...)
Show SMILES FC(F)(F)Oc1ccc(Nc2ncnc3n(Cc4ccncc4)ncc23)cc1
Show InChI InChI=1S/C18H13F3N6O/c19-18(20,21)28-14-3-1-13(2-4-14)26-16-15-9-25-27(17(15)24-11-23-16)10-12-5-7-22-8-6-12/h1-9,11H,10H2,(H,23,24,26)
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PubMed
n/an/an/a 394n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328126
PNG
(1-((2,4-dimethylthiazol-5-yl)methyl)-N-(4-(trifluo...)
Show SMILES Cc1nc(C)c(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc23)s1
Show InChI InChI=1S/C18H15F3N6OS/c1-10-15(29-11(2)25-10)8-27-17-14(7-24-27)16(22-9-23-17)26-12-3-5-13(6-4-12)28-18(19,20)21/h3-7,9H,8H2,1-2H3,(H,22,23,26)
PDB

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UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 526n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50328122
PNG
(4-((4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazol...)
Show SMILES NC(=O)c1ccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc23)cc1
Show InChI InChI=1S/C20H15F3N6O2/c21-20(22,23)31-15-7-5-14(6-8-15)28-18-16-9-27-29(19(16)26-11-25-18)10-12-1-3-13(4-2-12)17(24)30/h1-9,11H,10H2,(H2,24,30)(H,25,26,28)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 598n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair