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BDBM50081161

E3L045476
Internal ID: BDB045476
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045476/BDB045476.sdf
Basic Properties
Compound ID
E3L045476
Internal ID
BDB045476
Molecular formula
C26H13N2O5
Molecular weight
433.399000
Exact mass
433.082447
XLogP
3.7975
TPSA
86.8200
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
DMXTULYDGCNETD-UHFFFAOYSA-N
SMILES
[C]Oc1ccc([C]=C2C(=O)N([C]c3ccccc3)C(=O)N([C]c3ccccc3)C2=O)cc1[O]
Aliases
BDBM50081161 (preferred) BDBM50081161 (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:BDBM50081161 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081161 Open - 10.1021/jm5019687 PMID: 25730130
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1ccc([C]=C2C(=O)N([C]c3ccccc3)C(=O)N([C]c3ccccc3)C2=O)cc1[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045476/BDB045476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045476/BDB045476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045476/BDB045476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045476/BDB045476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045476/BDB045476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081161 IC50 5900 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1