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BDBM50418606 CHEMBL1784172

SMILES: Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1

InChI Key: InChIKey=ZWQSPUPMQMBACD-UHFFFAOYSA-N

Data: 2 KI  7 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 9 hits for monomerid = 50418606   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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7.94n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged p38alpha by fluorescence polarization method


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged p38beta by fluorescence polarization method


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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n/an/a>6.31E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli by fluorimetric assay


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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n/an/a 6.31E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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n/an/a>6.31E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in Escherichia coli by fluorimetric assay


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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n/an/a>6.31E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in Escherichia coli by fluorimetric assay


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50418606
PNG
(CHEMBL1784172)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H22FN3O2/c1-12-17(8-15(9-18(12)22)21(27)25-16-5-6-16)19-7-4-14(11-23-19)20(26)24-10-13-2-3-13/h4,7-9,11,13,16H,2-3,5-6,10H2,1H3,(H,24,26)(H,25,27)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
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n/an/a>6.31E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli by fluorimetric assay


J Med Chem 52: 6257-69 (2009)


Article DOI: 10.1021/jm9004779
BindingDB Entry DOI: 10.7270/Q2J967NC
More data for this
Ligand-Target Pair