BindingDB

null

SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O

InChI Key InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N

PDB links: 4 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 15234

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL

BDBM15234((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)copy SMILEScopy InChI

IC50: 17.6nMAssay Description:Inhibition of PI3K (unknown origin) by fluorescence energy transfer assayMore data for this Ligand-Target Pair

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

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

Details Article
BindingDB Entry DOI: 10.7270/Q22B8XV3PubMed PDB

3D Structure (crystal)

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL

BDBM15234((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)copy SMILEScopy InChI

IC50: 12nMAssay Description:Inhibition of PI3 kinaseMore data for this Ligand-Target Pair

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

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

Details Article
BindingDB Entry DOI: 10.7270/Q2QZ2B0PPubMed PDB

3D Structure (crystal)

Targets 25 ▿
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 9
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 6
- Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 6
- Serine/threonine-protein kinase PLK1 4
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
- Serine/threonine-protein kinase PLK3 4
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 4
- Myosin light chain kinase, smooth muscle 4
- Serine/threonine-protein kinase mTOR 3
- Endoribonuclease toxin MazF 2
- DNA-dependent protein kinase catalytic subunit 2
- Bile salt export pump 2
- Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
- Serine/threonine-protein kinase PLK2 1
- Phosphatidylinositol 3-kinase catalytic subunit type 3 1
- Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- Serine/threonine-protein kinase PLK4 1
- Phosphatidylinositol 4-kinase type 2-alpha 1
- Endothelial PAS domain-containing protein 1 1
- ATP-binding cassette sub-family C member 3 1
- Phosphatidylinositol 4-kinase alpha 1
- ATP-binding cassette sub-family C member 4 1
- ATP-binding cassette sub-family C member 2 1
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform/Phosphoinositide 3-kinase regulatory subunit 5 1
- Phosphatidylinositol 4-kinase beta 1
- ...
Publications 30 ▿
- J Med Chem 61: 10463-10472 (2018) 5
- J Med Chem 49: 3857-71 (2006) 4
- J Biol Chem 282: 2505-11 (2007) 4
- J Med Chem 55: 8559-81 (2012) 4
- Toxicol Sci 136: 216-41 (2013) 4
- Bioorg Med Chem Lett 21: 829-35 (2011) 4
- Biochemistry 46: 9551-63 (2007) 4
- Proc Natl Acad Sci U S A 103: 19866-71 (2006) 4
- J Med Chem 48: 569-85 (2005) 2
- Biochem J 408: 297-315 (2007) 2
- J Med Chem 55: 6243-62 (2012) 1
- Bioorg Med Chem Lett 15: 4799-802 (2005) 1
- Eur J Med Chem 60: 187-98 (2013) 1
- J Med Chem 46: 1478-83 (2003) 1
- PubChem Bioassay (2012) 1
- J Med Chem 53: 8523-33 (2010) 1
- Bioorg Med Chem Lett 22: 5352-9 (2012) 1
- Bioorg Med Chem Lett 16: 2518-21 (2006) 1
- Bioorg Med Chem Lett 19: 4223-7 (2009) 1
- Mol Cell 6: 909-19 (2000) 1
- Toxicol Sci 118: 485-500 (2010) 1
- J Med Chem 51: 4699-707 (2008) 1
- Chem Biol 14: 321-8 (2007) 1
- PubChem Bioassay (2011) 1
- Bioorg Med Chem Lett 22: 6919-22 (2012) 1
- Eur J Med Chem 84: 454-65 (2014) 1
- PubChem Bioassay (2011) 1
- Biochem J 351: 95-105 (2001) 1
- Bioorg Med Chem Lett 17: 756-60 (2007) 1
- Bioorg Med Chem 19: 429-39 (2011) 1
Institutions 25 ▿
- [University of California San Diego, Amgen Inc.] 5
- [University of California San Diego, Amgen Inc.] 5
- [Abbott Laboratories, AstraZeneca R&D M£lndal, TargeGen Inc., Amgen Inc, ActivX Biosciences, Inc., Serono Pharmaceutical Research Institute] 4
- [Abbott Laboratories, AstraZeneca R&D M£lndal, TargeGen Inc., Amgen Inc, ActivX Biosciences, Inc., Serono Pharmaceutical Research Institute] 4
- [Abbott Laboratories, AstraZeneca R&D M£lndal, TargeGen Inc., Amgen Inc, ActivX Biosciences, Inc., Serono Pharmaceutical Research Institute] 4
- [Abbott Laboratories, AstraZeneca R&D M£lndal, TargeGen Inc., Amgen Inc, ActivX Biosciences, Inc., Serono Pharmaceutical Research Institute] 4
- [Abbott Laboratories, AstraZeneca R&D M£lndal, TargeGen Inc., Amgen Inc, ActivX Biosciences, Inc., Serono Pharmaceutical Research Institute] 4
- [Abbott Laboratories, AstraZeneca R&D M£lndal, TargeGen Inc., Amgen Inc, ActivX Biosciences, Inc., Serono Pharmaceutical Research Institute] 4
- [Burnham Center for Chemical Genomics, University of Dundee] 3
- [Burnham Center for Chemical Genomics, University of Dundee] 3
- [The University, Harvard Medical School] 2
- [The University, Harvard Medical School] 2
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
- [Chinese Academy of Sciences, The University of Jordan, Covalution Pharma BV, State University of New York-ESF, Pfizer, Northwestern University, University of British Columbia, Chemical Genomics Centre of the Max Planck Society, Massachusetts General Hospital, University of Connecticut, AstraZeneca, Cairo University, MRC] 1
Affinity: 1 to 1.5E+8 nM▿
- Ki 7
- IC50 49
- Kd 5
- EC50 2
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1