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BDBM50432568 CHEMBL2347177

SMILES: Fc1ccc2[nH]cc(CCCSC#N)c2c1

InChI Key: InChIKey=WGHKFOJIVPDDAM-UHFFFAOYSA-N

Data: 1 KI  2 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 = 50432568   
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 serotonin transporter


(Homo sapiens (Human))
BDBM50432568
PNG
(CHEMBL2347177)
Show SMILES Fc1ccc2[nH]cc(CCCSC#N)c2c1
Show InChI InChI=1S/C12H11FN2S/c13-10-3-4-12-11(6-10)9(7-15-12)2-1-5-16-8-14/h3-4,6-7,15H,1-2,5H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
212n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432568
PNG
(CHEMBL2347177)
Show SMILES Fc1ccc2[nH]cc(CCCSC#N)c2c1
Show InChI InChI=1S/C12H11FN2S/c13-10-3-4-12-11(6-10)9(7-15-12)2-1-5-16-8-14/h3-4,6-7,15H,1-2,5H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432568
PNG
(CHEMBL2347177)
Show SMILES Fc1ccc2[nH]cc(CCCSC#N)c2c1
Show InChI InChI=1S/C12H11FN2S/c13-10-3-4-12-11(6-10)9(7-15-12)2-1-5-16-8-14/h3-4,6-7,15H,1-2,5H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair