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BDBM50537303

E3L059807
Internal ID: BDB059807
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059807/BDB059807.sdf
Basic Properties
Compound ID
E3L059807
Internal ID
BDB059807
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 24000.00000000 nM
1 activity record(s) imported
InChIKey
GSJQASFFAVJQAC-UHFFFAOYSA-N
SMILES
CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)c(OC(C)C)c2)c(OCC(C)C)c1
Aliases
BDBM50537303 (preferred) 4-[[4-[(4-Amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (source_name) BDBM50537303 (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:BDBM50537303 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537303 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID155558481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)c(OC(C)C)c2)c(OCC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059807/BDB059807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059807/BDB059807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059807/BDB059807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059807/BDB059807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059807/BDB059807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50537303 IC50 24000 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1