BindingDB

null

SMILES CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

InChI Key InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50048392

Sodium-dependent dopamine transporter(Homo sapiens (Human))
Research Triangle Institute

Curated by ChEMBL

BDBM50048392(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)copy SMILEScopy InChI

IC50: 658nMAssay Description:Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cellsMore data for this Ligand-Target Pair

NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank GoogleScholar

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Details Article
BindingDB Entry DOI: 10.7270/Q2FN1693PubMed DrugBank

Sodium-dependent noradrenaline transporter(Homo sapiens (Human))
Research Triangle Institute

Curated by ChEMBL

BDBM50048392(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)copy SMILEScopy InChI

IC50: 1.85E+3nMAssay Description:Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cellsMore data for this Ligand-Target Pair

PDB Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q2FN1693PubMed DrugBank

Sodium-dependent serotonin transporter(Homo sapiens (Human))
Research Triangle Institute

Curated by ChEMBL

BDBM50048392(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)copy SMILEScopy InChI

IC50: 100nMAssay Description:Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cellsMore data for this Ligand-Target Pair

PDB KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar

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Details Article
BindingDB Entry DOI: 10.7270/Q2FN1693PubMed

Neuronal acetylcholine receptor subunit alpha-4/beta-2(Homo sapiens (Human))
Research Triangle Institute

Curated by ChEMBL

BDBM50048392(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)copy SMILEScopy InChI

IC50: 12nMAssay Description:Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ effl...More data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar

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Details Article
BindingDB Entry DOI: 10.7270/Q2FN1693PubMed

Targets 38 ▿
- Sodium-dependent dopamine transporter 28
- Sodium-dependent noradrenaline transporter 14
- Sodium-dependent serotonin transporter 10
- Muscarinic acetylcholine receptor M2 5
- Alpha-1A adrenergic receptor 4
- D(2) dopamine receptor 4
- Neuronal acetylcholine receptor subunit alpha-4/beta-2 3
- 5-hydroxytryptamine receptor 1A 3
- Norepinephrine transporter 3
- 5-hydroxytryptamine receptor 2A 3
- Alpha-2C adrenergic receptor 2
- Neuronal acetylcholine receptor subunit alpha-7 2
- Gamma-aminobutyric acid receptor subunit alpha-1 2
- Histamine H1 receptor 2
- Nicotinic acetylcholine receptor 2
- 5-hydroxytryptamine receptor 2C 2
- D(1A) dopamine receptor 2
- Bile salt export pump 2
- UDP-glucuronosyltransferase 1-6 1
- Neuronal acetylcholine receptor subunit alpha-3/beta-4 1
- UDP-glucuronosyltransferase 1A1 1
- Neuronal acetylcholine receptor subunit alpha-3/beta-2 1
- Muscarinic acetylcholine receptor M5 1
- Muscarinic acetylcholine receptor M4 1
- UDP-glucuronosyltransferase 1A4 1
- Muscarinic acetylcholine receptor M3 1
- UDP-glucuronosyltransferase 2B7 1
- Muscarinic acetylcholine receptor M1 1
- UDP-glucuronosyltransferase 2B10 1
- Potassium voltage-gated channel subfamily H member 2 1
- Beta-2 adrenergic receptor 1
- ATP-binding cassette sub-family C member 3 1
- ATP-binding cassette sub-family C member 4 1
- ATP-binding cassette sub-family C member 2 1
- Beta-1 adrenergic receptor 1
- Neuronal acetylcholine receptor subunit alpha-4/beta-4 1
- Alpha-2A adrenergic receptor 1
- Acetylcholine receptor subunit alpha/beta/delta/gamma 1
- ...
Publications 28 ▿
- Eur J Pharmacol 166: 493-504 (1989) 14
- Cell Mol Neurobiol 19: 467-89 (1999) 12
- J Med Chem 53: 4731-48 (2010) 7
- Psychopharmacology (Berl) 114: 559-65 (1994) 7
- J Neurochem 44: 1615-22 (1985) 6
- Biochem Pharmacol 45: 2352-4 (1993) 5
- J Enzyme Inhib Med Chem 26: 386-93 (2011) 5
- J Med Chem 52: 6768-81 (2009) 5
- J Med Chem 53: 8345-53 (2010) 4
- Bioorg Med Chem Lett 19: 1164-7 (2009) 4
- Toxicol Sci 136: 216-41 (2013) 4
- Mol Pharmacol 45: 125-35 (1994) 4
- J Med Chem 53: 2204-14 (2010) 4
- J Med Chem 46: 1775-94 (2003) 3
- Eur J Pharmacol 340: 249-58 (1997) 3
- Neuropsychopharmacology 27: 699-711 (2002) 3
- Bioorg Med Chem 25: 2266-2276 (2017) 2
- Bioorg Med Chem 24: 5546-5555 (2016) 2
- J Pharmacol Exp Ther 293: 686-96 (2000) 2
- Bioorg Med Chem 25: 5278-5289 (2017) 2
- Bioorg Med Chem 26: 4127-4135 (2018) 2
- J Pharmacol Exp Ther 302: 687-95 (2002) 2
- J Med Chem 48: 4705-45 (2005) 2
- J Med Chem 57: 8204-23 (2014) 2
- Bioorg Med Chem 17: 3770-4 (2009) 2
- Drug Metab Dispos 40: 2332-41 (2012) 1
- J Med Chem 43: 4151-9 (2000) 1
- Bioorg Med Chem Lett 7: 2559-2564 (1997) 1
Institutions 21 ▿
- [Research Triangle Institute] 16
- [Novo Industri A/S] 14
- [TBA] 13
- [Mayo Clinic Jacksonville] 10
- [Barrow Neurological Institute] 7
- [Chonnam National University, Lundbeck AIS] 6
- [Chonnam National University, Lundbeck AIS] 6
- [Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences, Mayo Foundation] 5
- [Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences, Mayo Foundation] 5
- [Amgen Inc, Schering-Plough Research Institute, University of Toronto] 4
- [Amgen Inc, Schering-Plough Research Institute, University of Toronto] 4
- [Amgen Inc, Schering-Plough Research Institute, University of Toronto] 4
- [Lilly Research Laboratories] 3
- [Wake Forest University, College of Pharmacy and Research Institute of Drug Development, Chonnam National University, Gwangju 61186, Republic of Korea., University of Illinois at Chicago, The Danish University of Pharmaceutical Sciences, University of Kentucky, Duquesne University Mylan School of Pharmacy] 2
- [Wake Forest University, College of Pharmacy and Research Institute of Drug Development, Chonnam National University, Gwangju 61186, Republic of Korea., University of Illinois at Chicago, The Danish University of Pharmaceutical Sciences, University of Kentucky, Duquesne University Mylan School of Pharmacy] 2
- [Wake Forest University, College of Pharmacy and Research Institute of Drug Development, Chonnam National University, Gwangju 61186, Republic of Korea., University of Illinois at Chicago, The Danish University of Pharmaceutical Sciences, University of Kentucky, Duquesne University Mylan School of Pharmacy] 2
- [Wake Forest University, College of Pharmacy and Research Institute of Drug Development, Chonnam National University, Gwangju 61186, Republic of Korea., University of Illinois at Chicago, The Danish University of Pharmaceutical Sciences, University of Kentucky, Duquesne University Mylan School of Pharmacy] 2
- [Wake Forest University, College of Pharmacy and Research Institute of Drug Development, Chonnam National University, Gwangju 61186, Republic of Korea., University of Illinois at Chicago, The Danish University of Pharmaceutical Sciences, University of Kentucky, Duquesne University Mylan School of Pharmacy] 2
- [Wake Forest University, College of Pharmacy and Research Institute of Drug Development, Chonnam National University, Gwangju 61186, Republic of Korea., University of Illinois at Chicago, The Danish University of Pharmaceutical Sciences, University of Kentucky, Duquesne University Mylan School of Pharmacy] 2
- [National Institute on Drug Abuse-Intramural Research Program, AstraZeneca] 1
- [National Institute on Drug Abuse-Intramural Research Program, AstraZeneca] 1
Affinity: 12 to 1.0E+6 nM▿
- Ki 66
- IC50 47
- Affinity ≤ nM
Xtal structures: 0
Docked structures: 0
Catalog Cmpds: 1