BindingDB logo
myBDB logout

BDBM50457586 CHEMBL4213486

SMILES: C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=ORHZQSYKGHHDOP-IBGZPJMESA-N

Data: 10 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50457586   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using terfenadine as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substr...


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair