BindingDB logo
myBDB logout

BDBM50440358 CHEMBL2425156

SMILES: Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C

InChI Key: InChIKey=JMQOIKOCLOMDPW-UHFFFAOYSA-N

Data: 7 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50440358   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 770n/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of FAK in human HT-29 cells assessed as Tyr397 phosphorylation after 45 mins


Bioorg Med Chem Lett 23: 5401-9 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)