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BDBM50081167

E3L045482
Internal ID: BDB045482
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045482/BDB045482.sdf
Basic Properties
Compound ID
E3L045482
Internal ID
BDB045482
Molecular formula
C20H3N2O5
Molecular weight
351.253000
Exact mass
351.004196
XLogP
1.2022
TPSA
86.8200
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 31400.00000000 nM
1 activity record(s) imported
InChIKey
JRBYPABWWWITSC-UHFFFAOYSA-N
SMILES
[C]Oc1ccc([C]=C2C(=O)N([C][C]([C])[C])C(=O)N([C][C]([C])[C])C2=O)cc1[O]
Aliases
BDBM50081167 (preferred) BDBM50081167 (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:BDBM50081167 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081167 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][C]([C])[C])C(=O)N([C][C]([C])[C])C2=O)cc1[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045482/BDB045482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045482/BDB045482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045482/BDB045482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045482/BDB045482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045482/BDB045482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081167 IC50 31400 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1