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BDBM50302911 2-(N-tert-Butylamino)-4'-chloropropiophenone::2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one::CHEMBL566000

SMILES: CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=IELBAACIVCODPI-UHFFFAOYSA-N

Data: 3 KI  5 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 8 hits for monomerid = 50302911   
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 dopamine transporter


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
NCI pathway
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KEGG

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PubMed
2.20E+3n/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
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
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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
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
PDB

KEGG

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CHEMBL
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PC sid
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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
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
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KEGG

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PC cid
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Article
PubMed
n/an/a 2.32E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


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


J Med Chem 52: 6768-81 (2009)

Checked by Author
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
PDB

KEGG

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CHEMBL
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Article
PubMed
n/an/a 9.80E+3n/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)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
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PC cid
PC sid
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PubMed
n/an/a 2.07E+3n/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)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
NCI pathway
Reactome pathway
KEGG

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.09E+3n/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)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 33n/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)

More data for this
Ligand-Target Pair