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BDBM50506385

E3L058259
Internal ID: BDB058259
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058259/BDB058259.sdf
Basic Properties
Compound ID
E3L058259
Internal ID
BDB058259
Molecular formula
C25H22F4N4O6
Molecular weight
550.465000
Exact mass
550.147547
XLogP
3.0494
TPSA
117.2800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
XUZMQSUULPYZOZ-YADARESESA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C(F)(F)F)C1=O
Aliases
BDBM50506385 (preferred) BDBM50506385 (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:BDBM50506385 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506385 Open - 10.1021/acs.jmedchem.9b01721 PMID: 31910017
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058259/BDB058259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058259/BDB058259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058259/BDB058259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058259/BDB058259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058259/BDB058259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506385 IC50 2.4 nM Very high DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1