BindingDB

null

SMILES CC(C)NCC(O)COc1cccc2ccccc12

InChI Key InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N

PDB links: 4 PDB IDs match this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 25761

ATP-dependent translocase ABCB1(Homo sapiens (Human))
Bulgarian Academy of Sciences

Curated by ChEMBL

BDBM25761(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)copy SMILEScopy InChI

Ki: 4.80E+4nMAssay Description:High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity modelMore data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL DrugBank MCE
KEGG PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q23B60VGPubMed

ATP-dependent translocase ABCB1(Homo sapiens (Human))
Bulgarian Academy of Sciences

Curated by ChEMBL

BDBM25761(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)copy SMILEScopy InChI

IC50: 5.73E+5nMAssay Description:Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity modelMore data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL DrugBank MCE
KEGG PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q23B60VGPubMed

Targets 54 ▿
- Beta-2 adrenergic receptor 34
- Beta-1 adrenergic receptor 27
- 5-hydroxytryptamine receptor 1B 16
- D(2) dopamine receptor 7
- Beta-1/Beta-2/Beta-3 adrenergic receptor 6
- Albumin 6
- 5-hydroxytryptamine receptor 1A 6
- D(1A) dopamine receptor 5
- Voltage-dependent L-type calcium channel subunit alpha-1C 5
- Bile salt export pump 5
- Alpha-2C adrenergic receptor 4
- Alpha-1A adrenergic receptor 4
- Beta-3 adrenergic receptor 4
- Nuclear receptor subfamily 2 group E member 1 4
- 5-hydroxytryptamine receptor 2C 4
- 5-hydroxytryptamine receptor 7 4
- 5-hydroxytryptamine receptor 2A 3
- 5-hydroxytryptamine receptor 6 3
- Vasopressin V1a receptor 2
- Endothelin-1 receptor 2
- 5-hydroxytryptamine receptor 5A 2
- Muscarinic acetylcholine receptor M3 2
- Cholecystokinin receptor type A 2
- Muscarinic acetylcholine receptor M2 2
- Muscarinic acetylcholine receptor M1 2
- ATP-dependent translocase ABCB1 2
- Type-1 angiotensin II receptor 2
- Kappa-type opioid receptor 2
- Adenosine receptor A3 2
- 5-hydroxytryptamine receptor 2B 2
- Delta-type opioid receptor 2
- Cytochrome P450 2D6 2
- Mu-type opioid receptor 2
- Alpha-2A adrenergic receptor 2
- Adenosine receptor A2a 2
- Sodium-dependent serotonin transporter 1
- Solute carrier family 22 member 1 1
- 5-hydroxytryptamine receptor 5B 1
- Cytochrome P450 2J2 1
- Potassium voltage-gated channel subfamily H member 2 1
- Sodium channel protein type 5 subunit alpha 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
- Cytochrome P450 1A2 1
- D(3) dopamine receptor 1
- Sodium/bile acid cotransporter 1
- Histamine H1 receptor 1
- Cytochrome P450 2C9 1
- 5-hydroxytryptamine receptor 3A 1
- Cytochrome P450 2C19 1
- 5-hydroxytryptamine receptor 1A/1B/1D/2C 1
- Cytochrome P450 2C8 1
- Cytochrome P450 3A4 1
- ...
Publications 50 ▿
- J Med Chem 58: 9287-95 (2015) 55
- Neuropharmacology 33: 275-317 (1994) 8
- J Med Chem 54: 6874-87 (2011) 7
- NIDA Res Monogr 178: 440-66 (1998) 6
- Jpn J Pharmacol 52: 195-200 (1990) 6
- J Pharmacol Exp Ther 270: 665-74 (1994) 6
- J Med Chem 51: 2009-17 (2008) 6
- J Med Chem 59: 5780-9 (2016) 4
- Toxicol Sci 136: 216-41 (2013) 4
- J Med Chem 32: 859-63 (1989) 3
- Naunyn Schmiedebergs Arch Pharmacol 369: 151-9 (2004) 3
- J Med Chem 33: 2883-91 (1990) 3
- Bioorg Med Chem 27: 2959-2971 (2019) 3
- Br J Pharmacol 144: 317-22 (2005) 3
- Cardiovasc Res 91: 53-61 (2011) 3
- J Med Chem 36: 3077-86 (1993) 2
- Psychopharmacology (Berl) 124: 57-73 (1996) 2
- J Med Chem 27: 1291-4 (1984) 2
- Mol Pharmacol 12: 568-80 (1976) 2
- J Med Chem 63: 8458-8470 (2020) 2
- Mol Pharmacol 13: 454-73 (1977) 2
- Bioorg Med Chem 22: 234-46 (2014) 2
- J Med Chem 45: 5671-86 (2002) 2
- J Med Chem 61: 5380-5394 (2018) 2
- Life Sci 19: 69-76 (1976) 2
- Drug Metab Dispos 40: 130-8 (2011) 2
- J Pharmacol Exp Ther 253: 461-5 (1990) 2
- Mol Pharmacol 43: 313-9 (1993) 2
- J Med Chem 25: 1408-12 (1983) 2
- J Med Chem 27: 857-61 (1984) 2
- J Med Chem 26: 950-7 (1983) 2
- J Appl Toxicol 32: 858-66 (2012) 2
- J Med Chem 24: 994-8 (1982) 2
- J Pharmacol Exp Ther 241: 1092-8 (1987) 2
- Mol Pharmacol 12: 800-12 (1976) 2
- J Med Chem 23: 620-4 (1980) 2
- EMBO J 11: 4779-86 (1992) 1
- J Med Chem 36: 3161-5 (1993) 1
- J Med Chem 40: 4415-9 (1998) 1
- J Pharmacol Exp Ther 291: 1204-9 (1999) 1
- J Med Chem 30: 788-92 (1987) 1
- J Med Chem 32: 183-92 (1989) 1
- Medicinal Chemistry Research 17: 507-514 (2008) 1
- J Med Chem 33: 171-8 (1990) 1
- J Pharmacol Exp Ther 247: 169-73 (1988) 1
- Neuropsychopharmacology 3: 349-60 (1990) 1
- Brain Res 304: 1-7 (1984) 1
- Biochem Biophys Res Commun 184: 752-9 (1992) 1
- Bioorg Med Chem Lett 15: 3816-20 (2005) 1
- Bioorg Med Chem 17: 1345-52 (2009) 1
- ...
Institutions 37 ▿
- [Janssen Pharmaceutica N.V.] 55
- [TBA] 21
- [University of Nottingham] 10
- [University of Alberta] 8
- [SRI International, Niigata College of Pharmacy, Ohio State University, Universitat de Barcelona] 6
- [SRI International, Niigata College of Pharmacy, Ohio State University, Universitat de Barcelona] 6
- [SRI International, Niigata College of Pharmacy, Ohio State University, Universitat de Barcelona] 6
- [SRI International, Niigata College of Pharmacy, Ohio State University, Universitat de Barcelona] 6
- [Novartis Institutes for BioMedical Research , Amgen Inc] 4
- [Novartis Institutes for BioMedical Research , Amgen Inc] 4
- [Friedrich-Alexander Universit£t Erlangen-N£rnberg, CNRS, Virginia Commonwealth University, Universität Würzburg, Berlex Laboratories, University of Oxford] 3
- [Friedrich-Alexander Universit£t Erlangen-N£rnberg, CNRS, Virginia Commonwealth University, Universität Würzburg, Berlex Laboratories, University of Oxford] 3
- [Friedrich-Alexander Universit£t Erlangen-N£rnberg, CNRS, Virginia Commonwealth University, Universität Würzburg, Berlex Laboratories, University of Oxford] 3
- [Friedrich-Alexander Universit£t Erlangen-N£rnberg, CNRS, Virginia Commonwealth University, Universität Würzburg, Berlex Laboratories, University of Oxford] 3
- [Friedrich-Alexander Universit£t Erlangen-N£rnberg, CNRS, Virginia Commonwealth University, Universität Würzburg, Berlex Laboratories, University of Oxford] 3
- [Friedrich-Alexander Universit£t Erlangen-N£rnberg, CNRS, Virginia Commonwealth University, Universität Würzburg, Berlex Laboratories, University of Oxford] 3
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Universit£ di Pisa, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), University of Pennsylvania, Jagiellonian University, University of Florence, University of California, AstraZeneca, Bulgarian Academy of Sciences, Janssen Research Foundation, Medical University of Lublin, Marion Merrell Dow Inc.] 2
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- [Mayo Foundation, Veterans Affairs Medical Center, Pennwalt Corporation, Vanderbilt University School of Medicine, Bristol-Myers Squibb Pharmaceutical Research Institute, Jagiellonian University Medical College, Vanderbilt University, Medical College of Virginia/Virginia Commonwealth University, INSERM U.288, The Medical University of Warsaw] 1
- ...
Affinity: 0.010 to 1.0E+6 nM▿
- Ki 81
- IC50 59
- Kd 34
- EC50 26
- Affinity ≤ nM
Xtal structures: 0
Docked structures: 0
Catalog Cmpds: 1