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HIF-1alpha-p300 PPI inhibitor-3

E3L059801
Internal ID: BDB059801
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059801/BDB059801.sdf
Basic Properties
Compound ID
E3L059801
Internal ID
BDB059801
Molecular formula
C32H39N3O7
Molecular weight
577.678000
Exact mass
577.278801
XLogP
6.3284
TPSA
149.2100
HBA / HBD
7 / 4
Rotatable bonds
13
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 9190.00000000 nM
1 activity record(s) imported
InChIKey
DEVFACJKXJGZLA-UHFFFAOYSA-N
SMILES
CC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)cc2OCC(C)C)ccc1N
Aliases
BDBM50537296 (preferred) HIF-1alpha-p300 PPI inhibitor-3 (source_name) BDBM50537296 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50537296 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537296 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID86302322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)cc2OCC(C)C)ccc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059801/BDB059801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059801/BDB059801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059801/BDB059801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059801/BDB059801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059801/BDB059801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50537296 IC50 9190 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1