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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ABL1' and Ligand = 'BDBM213579'   
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))
BDBM213579
PNG
(US9278981, 171)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncc(F)c1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1/C22H18ClF3N4O3/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/s2
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213579
PNG
(US9278981, 171)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncc(F)c1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1/C22H18ClF3N4O3/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair