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2 similar compounds to monomer 50237128

Compile data set for download or QSAR
Wt: 245.2
BDBM50237126
Wt: 239.2
BDBM50237127

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50237126,50237127   
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))
BDBM50237126
PNG
(CHEMBL4095688)
Show SMILES Fc1ccc(\C=C\C(=O)c2cccnc2)cc1F
Show InChI InChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 860n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)

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


(Homo sapiens (Human))
BDBM50237127
PNG
(CHEMBL4095308)
Show SMILES COc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-14-6-2-5-13(10-14)15(17)8-7-12-4-3-9-16-11-12/h2-11H,1H3/b8-7+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50237126
PNG
(CHEMBL4095688)
Show SMILES Fc1ccc(\C=C\C(=O)c2cccnc2)cc1F
Show InChI InChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 120n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

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


(Homo sapiens (Human))
BDBM50237127
PNG
(CHEMBL4095308)
Show SMILES COc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-14-6-2-5-13(10-14)15(17)8-7-12-4-3-9-16-11-12/h2-11H,1H3/b8-7+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 480n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50237127
PNG
(CHEMBL4095308)
Show SMILES COc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-14-6-2-5-13(10-14)15(17)8-7-12-4-3-9-16-11-12/h2-11H,1H3/b8-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 130n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

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


(Homo sapiens (Human))
BDBM50237126
PNG
(CHEMBL4095688)
Show SMILES Fc1ccc(\C=C\C(=O)c2cccnc2)cc1F
Show InChI InChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.18E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair