BindingDB

null

SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12

InChI Key InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N

PDB links: 4 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 77970

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

Ki: 6.50E+3nMAssay Description:Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli JM109 cellsMore data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q29G5MVSPubMed

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

Ki: 6.50E+3nMAssay Description:Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruziMore data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2TD9XB8

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

Ki: 6.50E+3nMAssay Description:Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometricallyMore data for this Ligand-Target Pair

PDB MMDB KEGG
UniProtKB/SwissProt
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BindingDB Entry DOI: 10.7270/Q27P9166PubMed

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

Ki: 6.50E+3nMAssay Description:Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothione disulfide as...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2JD50B3PubMed

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

Ki: 7.00E+3nMAssay Description:Inhibition of Trypanosoma cruzi recombinant trypanothione reductaseMore data for this Ligand-Target Pair

PDB MMDB KEGG
UniProtKB/SwissProt
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BindingDB Entry DOI: 10.7270/Q2F18ZHBPubMed

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

IC50: 3.80E+3nMMore data for this Ligand-Target Pair

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Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

IC50: 1.23E+4nMAssay Description:Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione prein...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q25Q4XKQPubMed

Trypanothione reductase(Trypanosoma cruzi)
Alma Mater Studiorum-Bologna University

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

IC50: 1.52E+4nMAssay Description:Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in pre...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2R2141MPubMed

Trypanothione reductase(Trypanosoma brucei brucei)
Canisius College

Curated by ChEMBL

BDBM77970(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)copy SMILEScopy InChI

IC50: 3.40E+3nMAssay Description:Inhibition of recombinant Trypanosoma brucei brucei strain S427 trypanothione reductase assessed as reduction of trypanothione disulphide by 412 nm a...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q27P9166PubMed

Targets 39 ▿
- Sodium-dependent serotonin transporter 14
- Trypanothione reductase 9
- Sodium-dependent dopamine transporter 8
- Sodium-dependent noradrenaline transporter 5
- Alpha-1A adrenergic receptor 4
- 5-hydroxytryptamine receptor 2A 4
- 5-hydroxytryptamine receptor 2C 3
- D(2) dopamine receptor 3
- Norepinephrine transporter 3
- 5-hydroxytryptamine receptor 6 3
- Bile salt export pump 3
- D(3) dopamine receptor 2
- 5-hydroxytryptamine receptor 1A 2
- 5-hydroxytryptamine receptor 3A 2
- Transporter 2
- Solute carrier family 22 member 1 1
- 5-hydroxytryptamine receptor 1A/1B/1D/1F 1
- Voltage-dependent N-type calcium channel subunit alpha-1B 1
- Proteasome subunit alpha type-6 1
- Replicase polyprotein 1ab 1
- Serotonin 2 (5-HT2) receptor 1
- Envelope glycoprotein 1
- ATP-binding cassette sub-family C member 3 1
- ATP-binding cassette sub-family C member 4 1
- Alpha-2C adrenergic receptor 1
- ATP-binding cassette sub-family C member 2 1
- Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor 1
- Histamine H1 receptor 1
- Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor 1
- Orf1a protein 1
- 5-hydroxytryptamine receptor 1B 1
- Mitochondrial import inner membrane translocase subunit TIM10 1
- D(1A) dopamine receptor 1
- Voltage-dependent L-type calcium channel subunit alpha-1C 1
- 5-hydroxytryptamine receptor 7 1
- 5-hydroxytryptamine receptor 1D 1
- Sodium channel protein type 1/2/3 subunit alpha 1
- Alpha-2A adrenergic receptor 1
- Histamine H2 receptor 1
- ...
Publications 37 ▿
- J Pharmacol Exp Ther 298: 565-80 (2001) 18
- NIDA Res Monogr 178: 440-66 (1998) 7
- J Med Chem 30: 1433-54 (1987) 5
- Toxicol Sci 136: 216-41 (2013) 4
- J Pharmacol Exp Ther 247: 1032-8 (1988) 4
- J Med Chem 23: 1306-10 (1981) 4
- J Pharmacol Exp Ther 226: 686-700 (1983) 3
- Psychopharmacology (Berl) 126: 234-40 (1996) 3
- Eur J Pharmacol 340: 249-58 (1997) 3
- J Med Chem 42: 3154-62 (1999) 3
- J Med Chem 24: 1499-507 (1982) 2
- Med Res Rev (2020) 2
- Neuropharmacology 45: 935-44 (2003) 2
- Bioorg Med Chem 23: 996-1010 (2015) 2
- Neuropharmacology 32: 737-43 (1993) 2
- J Pharmacol Exp Ther 283: 1305-22 (1997) 2
- J Med Chem 21: 78-82 (1978) 2
- Bioorg Med Chem Lett 23: 5515-8 (2013) 2
- Eur J Med Chem 71: 282-9 (2014) 1
- Proc Natl Acad Sci U S A 90: 8547-51 (1993) 1
- ACS Chem Biol 12: 2240-2247 (2017) 1
- Bioorg Med Chem 23: 6528-34 (2015) 1
- Bioorg Med Chem Lett 19: 3031-5 (2009) 1
- Bioorg Med Chem Lett 5: 1957-1960 (1995) 1
- Eur J Med Chem 141: 138-148 (2017) 1
- J Med Chem 61: 4938-4945 (2018) 1
- Drug Metab Dispos 40: 2332-41 (2012) 1
- Neuropharmacology 33: 275-317 (1994) 1
- Toxicol Sci 118: 485-500 (2010) 1
- Bioorg Med Chem 16: 6689-95 (2008) 1
- Eur J Med Chem 140: 187-199 (2017) 1
- J Med Chem 28: 381-8 (1985) 1
- J Med Chem 51: 5932-42 (2008) 1
- J Appl Toxicol 32: 858-66 (2012) 1
- PubChem Bioassay (2010) 1
- Mol Pharmacol 43: 320-7 (1993) 1
- J Med Chem 55: 5704-19 (2012) 1
Institutions 32 ▿
- [Institut de Recherches Servier] 18
- [TBA] 15
- [SRI International] 7
- [McNeil Pharmaceutical, Amgen Inc] 4
- [McNeil Pharmaceutical, Amgen Inc] 4
- [Mayo Clinic Jacksonville, University of Turku, Universidad de Valencia, Pfizer Inc.,] 3
- [Mayo Clinic Jacksonville, University of Turku, Universidad de Valencia, Pfizer Inc.,] 3
- [Mayo Clinic Jacksonville, University of Turku, Universidad de Valencia, Pfizer Inc.,] 3
- [Mayo Clinic Jacksonville, University of Turku, Universidad de Valencia, Pfizer Inc.,] 3
- [Lilly Research Laboratories, Sogang University, University of Bonn, Emory University, Canisius College, Boots Pharmaceuticals] 2
- [Lilly Research Laboratories, Sogang University, University of Bonn, Emory University, Canisius College, Boots Pharmaceuticals] 2
- [Lilly Research Laboratories, Sogang University, University of Bonn, Emory University, Canisius College, Boots Pharmaceuticals] 2
- [Lilly Research Laboratories, Sogang University, University of Bonn, Emory University, Canisius College, Boots Pharmaceuticals] 2
- [Lilly Research Laboratories, Sogang University, University of Bonn, Emory University, Canisius College, Boots Pharmaceuticals] 2
- [Lilly Research Laboratories, Sogang University, University of Bonn, Emory University, Canisius College, Boots Pharmaceuticals] 2
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
- [National Institute of Neurological Disorders and Stroke, University of Alberta, Icahn School of Medicine at Mt. Sinai, Uppsala University, Michigan State University , Pontificia Universidad Catolica del Peru, Jagiellonian University, Alma Mater Studiorum-Bologna University, U. 109, Burnham Center for Chemical Genomics, Universidade Federal de Minas Gerais, University of S£o Paulo, AstraZeneca, University of Oxford, University of Bologna, University of North Carolina at Chapel Hill, Amgen Inc.] 1
Affinity: 0.040 to 1.4E+5 nM▿
- Ki 59
- IC50 28
- Kd 1
- EC50 3
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1