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1,4-Dimethyoxy-9(10H)-acridinone

E3L003032
Internal ID: BDB003032
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB003032/BDB003032.sdf
Basic Properties
Compound ID
E3L003032
Internal ID
BDB003032
Molecular formula
C15H13NO2S
Molecular weight
271.341000
Exact mass
271.066700
XLogP
4.0678
TPSA
34.2500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
KFAKESMKRPNZTM-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
Aliases
BDBM59089 (preferred) 1,4-Dimethyoxy-9(10H)-acridinone (source_name) BDBM59089 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59089 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59089 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID3004085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003032/BDB003032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003032/BDB003032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003032/BDB003032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003032/BDB003032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003032/BDB003032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM59089 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1