BindingDB

null

SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C

InChI Key InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N

PDB links: 7 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 22418

Sodium-dependent serotonin transporter(Homo sapiens (Human))
Organix Inc

Curated by ChEMBL

BDBM22418(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)copy SMILEScopy InChI

Ki: 632nMAssay Description:Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranesMore data for this Ligand-Target Pair

PDB KEGG
UniProtKB/SwissProt
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Details Article
BindingDB Entry DOI: 10.7270/Q2KH0QZ9PubMed DrugBank
PDB

3D Structure (crystal)

Sodium-dependent noradrenaline transporter(Homo sapiens (Human))
Organix Inc

Curated by ChEMBL

BDBM22418(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)copy SMILEScopy InChI

Ki: 2.36E+3nMAssay Description:Displacement of [125I]RTI-55 from human NET expressed in HEK293 cell membranesMore data for this Ligand-Target Pair

PDB Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar

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Details Article
BindingDB Entry DOI: 10.7270/Q2KH0QZ9PubMed DrugBank

Sodium-dependent dopamine transporter(Macaca fascicularis)
Organix Inc

Curated by ChEMBL

BDBM22418(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)copy SMILEScopy InChI

IC50: 96nMAssay Description:Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamenMore data for this Ligand-Target Pair

KEGG
UniProtKB/SwissProt
GoogleScholar

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Details
BindingDB Entry DOI: 10.7270/Q26D5TGQPubMed

Sodium-dependent serotonin transporter(Homo sapiens (Human))
Organix Inc

Curated by ChEMBL

BDBM22418(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)copy SMILEScopy InChI

IC50: 270nMAssay Description:Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamenMore data for this Ligand-Target Pair

PDB KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar

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Details
BindingDB Entry DOI: 10.7270/Q26D5TGQPubMed DrugBank
PDB

3D Structure (crystal)

Targets 15 ▿
- Sodium-dependent dopamine transporter 73
- Sodium-dependent serotonin transporter 35
- Transporter 16
- Sodium-dependent noradrenaline transporter 13
- Norepinephrine transporter 4
- Sigma non-opioid intracellular receptor 1 2
- Potassium voltage-gated channel subfamily H member 2 2
- 5-hydroxytryptamine receptor 2C 1
- 5-hydroxytryptamine receptor 1A 1
- D(2) dopamine receptor 1
- 5-hydroxytryptamine receptor 2A 1
- D(1A) dopamine receptor 1
- 5-hydroxytryptamine receptor 3A 1
- Muscarinic acetylcholine receptor M1 1
- Sodium channel protein type 1/2/3 subunit alpha 1
- ...
Publications 50 ▿
- J Med Chem 60: 3109-3123 (2017) 11
- NIDA Res Monogr 178: 440-66 (1998) 6
- Bioorg Med Chem Lett 13: 4133-7 (2003) 6
- Bioorg Med Chem Lett 13: 2151-4 (2003) 6
- J Med Chem 35: 969-81 (1992) 6
- J Med Chem 46: 1775-94 (2003) 5
- Bioorg Med Chem Lett 10: 2445-7 (2001) 5
- Bioorg Med Chem Lett 14: 3295-8 (2004) 4
- Bioorg Med Chem Lett 10: 1443-6 (2000) 4
- Bioorg Med Chem Lett 11: 2079-83 (2001) 4
- Bioorg Med Chem Lett 11: 1113-8 (2001) 4
- Mol Pharmacol 45: 125-35 (1994) 4
- Bioorg Med Chem Lett 10: 1681-6 (2000) 4
- Synapse 39: 32-41 (2001) 3
- J Med Chem 35: 2497-500 (1992) 3
- Bioorg Med Chem Lett 13: 3565-9 (2003) 3
- J Pharmacol Exp Ther 293: 686-96 (2000) 3
- J Med Chem 52: 1530-9 (2009) 3
- J Med Chem 50: 3686-95 (2007) 3
- Bioorg Med Chem Lett 11: 2337-40 (2001) 3
- Bioorg Med Chem Lett 13: 1591-5 (2003) 3
- Bioorg Med Chem Lett 12: 993-5 (2002) 3
- Bioorg Med Chem Lett 13: 513-7 (2003) 3
- Bioorg Med Chem Lett 9: 3325-8 (2000) 3
- Bioorg Med Chem Lett 8: 3689-92 (1999) 3
- Bioorg Med Chem Lett 10: 297-300 (2000) 3
- Eur J Pharmacol 166: 493-504 (1989) 3
- Bioorg Med Chem Lett 7: 2559-2564 (1997) 3
- J Pharmacol Exp Ther 301: 527-35 (2002) 2
- J Med Chem 59: 10676-10691 (2016) 2
- Bioorg Med Chem Lett 9: 1831-6 (1999) 2
- J Med Chem 36: 3572-9 (1994) 2
- J Pharmacol Exp Ther 290: 761-7 (1999) 2
- J Med Chem 34: 883-6 (1991) 2
- J Med Chem 61: 9121-9131 (2018) 2
- J Pharmacol Exp Ther 289: 1229-36 (1999) 2
- Bioorg Med Chem Lett 12: 2225-8 (2002) 2
- Bioorg Med Chem Lett 9: 857-62 (1999) 2
- J Med Chem 34: 3144-6 (1991) 2
- J Med Chem 63: 2343-2357 (2020) 1
- J Pharmacol Exp Ther 282: 467-74 (1997) 1
- Bioorg Med Chem Lett 12: 2387-90 (2002) 1
- Bioorg Med Chem Lett 11: 823-7 (2001) 1
- J Med Chem 35: 4764-6 (1993) 1
- Eur J Med Chem 46: 618-30 (2011) 1
- J Med Chem 33: 2024-7 (1990) 1
- Bioorg Med Chem Lett 11: 3077-80 (2001) 1
- J Med Chem 28: 381-8 (1985) 1
- J Med Chem 35: 135-40 (1992) 1
- Bioorg Med Chem Lett 4: 303-308 (1994) 1
- ...
Institutions 29 ▿
- [Georgetown University Medical Center] 30
- [Research Triangle Institute] 28
- [National Institute of Diabetes and Digestive and Kidney Diseases] 11
- [Human BioMolecular Research Institute] 9
- [SRI International, Wayne State University, Organix Inc.] 6
- [SRI International, Wayne State University, Organix Inc.] 6
- [SRI International, Wayne State University, Organix Inc.] 6
- [University of Michigan, TBA] 5
- [University of Michigan, TBA] 5
- [National Institute on Drug Abuse--Intramural Research Program, Organix Inc, University of Toronto] 4
- [National Institute on Drug Abuse--Intramural Research Program, Organix Inc, University of Toronto] 4
- [National Institute on Drug Abuse--Intramural Research Program, Organix Inc, University of Toronto] 4
- [Wake Forest University, Novo Industri A/S, NIH] 3
- [Wake Forest University, Novo Industri A/S, NIH] 3
- [Wake Forest University, Novo Industri A/S, NIH] 3
- [Southern Research Institute, The University of Queensland, Mercer University, Research Biochemicals Inc., Virginia Commonwealth University, National Institute on Drug Abuse] 2
- [Southern Research Institute, The University of Queensland, Mercer University, Research Biochemicals Inc., Virginia Commonwealth University, National Institute on Drug Abuse] 2
- [Southern Research Institute, The University of Queensland, Mercer University, Research Biochemicals Inc., Virginia Commonwealth University, National Institute on Drug Abuse] 2
- [Southern Research Institute, The University of Queensland, Mercer University, Research Biochemicals Inc., Virginia Commonwealth University, National Institute on Drug Abuse] 2
- [Southern Research Institute, The University of Queensland, Mercer University, Research Biochemicals Inc., Virginia Commonwealth University, National Institute on Drug Abuse] 2
- [Southern Research Institute, The University of Queensland, Mercer University, Research Biochemicals Inc., Virginia Commonwealth University, National Institute on Drug Abuse] 2
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- [INSERM U316, University of Maryland, Inha University, National Institute on Drug Abuse-Intramural Research Program, University of New Orleans, TCG Lifesciences Ltd., Universit£ di Ferrara, Mayo Foundation for Education and Research] 1
- ...
Affinity: 65 to 6.1E+4 nM▿
- Ki 93
- IC50 60
- EC50 6
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1