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BDBM50432575 CHEMBL2347168

SMILES: NCCSCCc1c[nH]c2ccc(F)cc12

InChI Key: InChIKey=HEMZPQIVSYHTOH-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 = 50432575   
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))
BDBM50432575
PNG
(CHEMBL2347168)
Show SMILES NCCSCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2S/c13-10-1-2-12-11(7-10)9(8-15-12)3-5-16-6-4-14/h1-2,7-8,15H,3-6,14H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.30n/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))
BDBM50432575
PNG
(CHEMBL2347168)
Show SMILES NCCSCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2S/c13-10-1-2-12-11(7-10)9(8-15-12)3-5-16-6-4-14/h1-2,7-8,15H,3-6,14H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/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))
BDBM50432575
PNG
(CHEMBL2347168)
Show SMILES NCCSCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2S/c13-10-1-2-12-11(7-10)9(8-15-12)3-5-16-6-4-14/h1-2,7-8,15H,3-6,14H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8n/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