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BDBM50441232 CHEMBL2431173

SMILES: CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1

InChI Key: InChIKey=YMYCVXPMSMNWEP-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50441232   
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 1A


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.30E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair