< Back to small molecule database

BDBM50579796

E3L061315
Internal ID: BDB061315
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB061315/BDB061315.sdf
Basic Properties
Compound ID
E3L061315
Internal ID
BDB061315
Molecular formula
C27H21NO4S
Molecular weight
455.535000
Exact mass
455.119129
XLogP
5.7563
TPSA
66.8400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
XWDMKSIUCITTML-UHFFFAOYSA-N
SMILES
COC1=C(Cc2ccc(-c3cccc(C(=O)O)c3)s2)C(=O)N(c2ccc3ccccc3c2)C1
Aliases
BDBM50579796 (preferred) 3-[5-[(3-methoxy-1-naphthalen-2-yl-5-oxo-2H-pyrrol-4-yl)methyl]thiophen-2-yl]benzoic acid (source_name) BDBM50579796 (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:BDBM50579796 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579796 Open - 10.1016/j.bmcl.2021.128358 PMID: 34534674
PubChem CID166635304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1=C(Cc2ccc(-c3cccc(C(=O)O)c3)s2)C(=O)N(c2ccc3ccccc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061315/BDB061315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061315/BDB061315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061315/BDB061315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061315/BDB061315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061315/BDB061315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50579796 IC50 2900 nM Low DOI: 10.1016/j.bmcl.2021.128358
PMID: 34534674 		1