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BDBM213623 US9278981, 215

SMILES: CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(c2)-c2cncnc2)cc1

InChI Key: InChIKey=GFKBSBXKTWPJQJ-QGZVFWFLSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 213623   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213623
PNG
(US9278981, 215)
Show SMILES CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C22H21F2N5O3/c1-22(23,24)32-18-4-2-16(3-5-18)28-21(31)14-8-19(15-9-25-13-26-10-15)20(27-11-14)29-7-6-17(30)12-29/h2-5,8-11,13,17,30H,6-7,12H2,1H3,(H,28,31)/t17-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.20n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
For determination of ABL kinase activity, the radiometric filter-binding assay was used. The assay was performed by mixing 10 uL of the compound pre-...


US Patent US9278981 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1HRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213623
PNG
(US9278981, 215)
Show SMILES CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C22H21F2N5O3/c1-22(23,24)32-18-4-2-16(3-5-18)28-21(31)14-8-19(15-9-25-13-26-10-15)20(27-11-14)29-7-6-17(30)12-29/h2-5,8-11,13,17,30H,6-7,12H2,1H3,(H,28,31)/t17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 554n/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)


BindingDB Entry DOI: 10.7270/Q2DV1HRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213623
PNG
(US9278981, 215)
Show SMILES CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C22H21F2N5O3/c1-22(23,24)32-18-4-2-16(3-5-18)28-21(31)14-8-19(15-9-25-13-26-10-15)20(27-11-14)29-7-6-17(30)12-29/h2-5,8-11,13,17,30H,6-7,12H2,1H3,(H,28,31)/t17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 24.6n/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)


BindingDB Entry DOI: 10.7270/Q2DV1HRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213623
PNG
(US9278981, 215)
Show SMILES CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C22H21F2N5O3/c1-22(23,24)32-18-4-2-16(3-5-18)28-21(31)14-8-19(15-9-25-13-26-10-15)20(27-11-14)29-7-6-17(30)12-29/h2-5,8-11,13,17,30H,6-7,12H2,1H3,(H,28,31)/t17-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 7.90n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The assay plates were prepared by addition of 50 nL per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition...


US Patent US9278981 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1HRD
More data for this
Ligand-Target Pair