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BDBM50302938 2-(tert-Butylamino)-3',5'-dichloropropiophenone::2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one::CHEMBL578611

SMILES: CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=ZKFFJBXJJFDBJM-UHFFFAOYNA-N

Data: 3 KI  4 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 7 hits for monomerid = 50302938   
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))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells


J Med Chem 53: 2204-14 (2010)


Article DOI: 10.1021/jm9017465
BindingDB Entry DOI: 10.7270/Q2FN1693
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>100n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells


J Med Chem 53: 2204-14 (2010)


Article DOI: 10.1021/jm9017465
BindingDB Entry DOI: 10.7270/Q2FN1693
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>100n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells


J Med Chem 53: 2204-14 (2010)


Article DOI: 10.1021/jm9017465
BindingDB Entry DOI: 10.7270/Q2FN1693
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50302938
PNG
(2-(tert-Butylamino)-3',5'-dichloropropiophenone | ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9/h5-8,16H,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ effl...


J Med Chem 53: 2204-14 (2010)


Article DOI: 10.1021/jm9017465
BindingDB Entry DOI: 10.7270/Q2FN1693
More data for this
Ligand-Target Pair