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PRMTs inhibitor A36

E3L055049
Internal ID: BDB055049
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055049/BDB055049.sdf
Basic Properties
Compound ID
E3L055049
Internal ID
BDB055049
Molecular formula
C35H24N2O5
Molecular weight
552.586000
Exact mass
552.168522
XLogP
7.1398
TPSA
115.7300
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 15200.00000000 nM
1 activity record(s) imported
InChIKey
OTADGXGGNIAKDM-UHFFFAOYSA-N
SMILES
O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Aliases
BDBM50397030 (preferred) PRMTs inhibitor A36 (source_name) BDBM50397030 (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:BDBM50397030 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50397030 Open - 10.1021/jm300521m PMID: 22928876
PubChem CID3683950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055049/BDB055049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055049/BDB055049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055049/BDB055049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055049/BDB055049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055049/BDB055049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50397030 IC50 15200 nM Low DOI: 10.1021/jm300521m
PMID: 22928876 		1