new BindingDB logo
myBDB logout

BDBM50340002 2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fluorobenzonitrile oxalate::CHEMBL1762479

SMILES: NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1

InChI Key: InChIKey=BOQFUQUDOGMCLR-OAHLLOKOSA-N

Data: 6 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 6 hits for monomerid = 50340002   
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 700n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair