BindingDB

null

SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1

InChI Key InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N

PDB links: 4 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50000766

Aldo-keto reductase family 1 member C3(Homo sapiens (Human))
The Trustees of the University of Pennsylvania

US Patent

BDBM50000766(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)copy SMILEScopy InChI

IC50: 8.40E+4nMAssay Description:Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...More data for this Ligand-Target Pair

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Details
BindingDB Entry DOI: 10.7270/Q27W6B22US Patent

Targets 37 ▿
- Gamma-aminobutyric acid receptor subunit alpha-1 17
- Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 11
- GABA-A receptor; alpha-2/beta-3/gamma-2 9
- Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 8
- Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 7
- Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/gamma-2 7
- Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2 7
- GABA-A receptor; alpha-5/beta-3/gamma-2 7
- Gamma-aminobutyric acid receptor subunit alpha-5 6
- Platelet-derived growth factor receptor alpha/beta 6
- Gamma-aminobutyric acid receptor subunit alpha-2 6
- Gamma-aminobutyric acid type B receptor subunit 1 5
- Translocator protein 5
- Gamma-aminobutyric acid receptor subunit alpha-3 4
- Albumin 2
- Cholecystokinin 2
- Acetylcholinesterase 2
- Cholecystokinin receptor type A 2
- Fatty acid-binding protein, liver 2
- Cholinesterase 2
- Bile salt export pump 2
- Gamma-aminobutyric acid receptor subunit alpha-2/beta-2/gamma-2 2
- Cholecystokinin receptor type A/Gastrin/cholecystokinin type B receptor 2
- Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S 1
- Gamma-aminobutyric acid receptor subunit alpha-6 1
- Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2 1
- Aldo-keto reductase family 1 member C1 1
- Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 1
- Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 1
- ATP-binding cassette sub-family C member 3 1
- ATP-binding cassette sub-family C member 4 1
- Aldo-keto reductase family 1 member C3 1
- Gamma-aminobutyric acid receptor subunit gamma-1 1
- Aldo-keto reductase family 1 member C2 1
- D(2) dopamine receptor 1
- D(1A) dopamine receptor 1
- Sodium channel protein type 1/2/3 subunit alpha 1
- ...
Publications 46 ▿
- J Med Chem 37: 4576-80 (1995) 8
- J Pharmacol Exp Ther 298: 753-68 (2001) 6
- J Pharmacol Exp Ther 256: 1154-60 (1991) 5
- J Med Chem 43: 71-95 (2000) 5
- J Med Chem 47: 1807-22 (2004) 4
- Biochem Pharmacol 55: 209-14 (1998) 4
- J Med Chem 49: 35-8 (2006) 4
- J Med Chem 46: 310-3 (2003) 4
- J Med Chem 63: 3425-3446 (2020) 4
- Eur J Med Chem 126: 298-352 (2017) 4
- J Med Chem 48: 1367-83 (2005) 4
- Bioorg Med Chem 18: 8374-82 (2010) 4
- J Med Chem 47: 3642-57 (2004) 4
- J Med Chem 39: 158-75 (1996) 3
- J Med Chem 52: 3723-34 (2009) 3
- Bioorg Med Chem Lett 10: 1381-4 (2000) 3
- Toxicol Sci 136: 216-41 (2013) 3
- Proc Natl Acad Sci U S A 83: 4918-22 (1986) 3
- US Patent US9271961 (2016) 3
- Science 245: 1389-92 (1989) 3
- J Pharmacol Exp Ther 266: 1018-28 (1993) 3
- J Med Chem 48: 7089-92 (2005) 3
- Bioorg Med Chem 15: 2573-86 (2007) 2
- Mol Pharmacol 49: 253-9 (1996) 2
- Life Sci 35: 1885-93 (1984) 2
- J Med Chem 51: 3788-803 (2008) 2
- J Med Chem 30: 1229-39 (1987) 2
- J Med Chem 51: 3755-64 (2008) 2
- J Med Chem 49: 1235-8 (2006) 2
- J Med Chem 45: 5710-20 (2002) 2
- J Med Chem 49: 2526-33 (2006) 2
- J Med Chem 31: 2235-46 (1989) 2
- J Pharmacol Exp Ther 279: 803-12 (1996) 1
- J Med Chem 39: 5246-56 (1997) 1
- Bioorg Med Chem 16: 6145-55 (2008) 1
- J Med Chem 38: 4730-8 (1995) 1
- J Med Chem 56: 593-624 (2013) 1
- J Med Chem 38: 4033-43 (1995) 1
- J Med Chem 37: 758-68 (1994) 1
- J Med Chem 23: 952-5 (1980) 1
- Eur J Med Chem 103: 210-22 (2015) 1
- Toxicol Sci 118: 485-500 (2010) 1
- Sci Rep 3: (2013) 1
- Drug Metab Dispos 39: 312-21 (2011) 1
- J Med Chem 48: 6887-96 (2005) 1
- J Med Chem 51: 2009-17 (2008) 1
Institutions 37 ▿
- [Merck Sharp and Dohme Research Laboratories] 11
- [Merck Sharp & Dohme Research Laboratories] 10
- [Georgetown University, Heidelberg] 8
- [Georgetown University, Heidelberg] 8
- [Sanofi Synthelabo] 6
- [TBA, University of Wisconsin-Milwaukee] 5
- [TBA, University of Wisconsin-Milwaukee] 5
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [ Tokyo Dental College, University of Sussex, Merck Sharp Laboratory, Upjohn Laboratories, University of KwaZulu-Natal, AstraZeneca Pharmaceuticals, University of Firenze, Università degli Studi di Firenze] 4
- [Universita di Pisa, The Trustees of the University of Pennsylvania, Amgen Inc, Universität Heidelberg] 3
- [Universita di Pisa, The Trustees of the University of Pennsylvania, Amgen Inc, Universität Heidelberg] 3
- [Universita di Pisa, The Trustees of the University of Pennsylvania, Amgen Inc, Universität Heidelberg] 3
- [Universita di Pisa, The Trustees of the University of Pennsylvania, Amgen Inc, Universität Heidelberg] 3
- [Merck Sharp& Dohme Research Laboratories, Merck Sharp & Dohme Research Laboratories, Moltech Corporation, Monash University (Parkville Campus), Lund University, Schering-Plough Corporation] 2
- [Merck Sharp& Dohme Research Laboratories, Merck Sharp & Dohme Research Laboratories, Moltech Corporation, Monash University (Parkville Campus), Lund University, Schering-Plough Corporation] 2
- [Merck Sharp& Dohme Research Laboratories, Merck Sharp & Dohme Research Laboratories, Moltech Corporation, Monash University (Parkville Campus), Lund University, Schering-Plough Corporation] 2
- [Merck Sharp& Dohme Research Laboratories, Merck Sharp & Dohme Research Laboratories, Moltech Corporation, Monash University (Parkville Campus), Lund University, Schering-Plough Corporation] 2
- [Merck Sharp& Dohme Research Laboratories, Merck Sharp & Dohme Research Laboratories, Moltech Corporation, Monash University (Parkville Campus), Lund University, Schering-Plough Corporation] 2
- [Merck Sharp& Dohme Research Laboratories, Merck Sharp & Dohme Research Laboratories, Moltech Corporation, Monash University (Parkville Campus), Lund University, Schering-Plough Corporation] 2
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
- [Leiden University, Pfizer Inc., GlaxoSmithKline, Universit£ degli Studi di Urbino Carlo Bo, Howard University, Emory University, Universitat de Barcelona, Harvard University, Korea University of Science and Technology (UST), Universit£ di Ferrara, Amgen Inc., ChanTest Corporation] 1
Affinity: 0.90 to 1.2E+8 nM▿
- Ki 103
- IC50 18
- Kd 5
- EC50 11
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1