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BDBM50506377

E3L058251
Internal ID: BDB058251
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058251/BDB058251.sdf
Basic Properties
Compound ID
E3L058251
Internal ID
BDB058251
Molecular formula
C29H28FN5O4
Molecular weight
529.572000
Exact mass
529.212533
XLogP
3.1193
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
PWFQZYQJRGJWDC-OUTSHDOLSA-N
SMILES
Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
Aliases
BDBM50506377 (preferred) BDBM50506377 (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:BDBM50506377 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506377 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(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058251/BDB058251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058251/BDB058251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058251/BDB058251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058251/BDB058251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058251/BDB058251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506377 IC50 1.3 nM Very high DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1