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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 = 'BDBM213578'   
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))
BDBM213578
PNG
(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/s2
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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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))
BDBM213578
PNG
(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 13n/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