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BDBM50440354 CHEMBL2425160

SMILES: COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1

InChI Key: InChIKey=SXSHRCRPTWSWQT-UHFFFAOYSA-N

Data: 6 IC50  1 Kd

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 7 hits for monomerid = 50440354   
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))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
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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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
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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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
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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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
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n/an/an/a>1.00E+5n/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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
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n/an/a>1.00E+4n/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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
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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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50440354
PNG
(CHEMBL2425160)
Show SMILES COc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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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)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair