< Back to small molecule database

BDBM50506379

E3L058253
Internal ID: BDB058253
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058253/BDB058253.sdf
Basic Properties
Compound ID
E3L058253
Internal ID
BDB058253
Molecular formula
C26H22F4N6O4
Molecular weight
558.492000
Exact mass
558.163866
XLogP
2.6666
TPSA
109.6600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
RXAMFYYYXCNJIC-OFVILXPXSA-N
SMILES
Cn1cc(-c2ccc3c(n2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
Aliases
BDBM50506379 (preferred) BDBM50506379 (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:BDBM50506379 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506379 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 Cn1cc(-c2ccc3c(n2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058253/BDB058253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058253/BDB058253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058253/BDB058253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058253/BDB058253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058253/BDB058253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506379 IC50 14 nM High DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1