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SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1

InChI Key: InChIKey=YPEWYEJTIOIEMX-UHFFFAOYSA-N

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 5 hits for monomerid = 332699   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.


US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
PDB
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
US Patent
<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.


US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I]


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.


US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1 [Y253F]


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.


US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
28n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.


US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair