< Back to small molecule database

Benfluorene

E3L046156
Internal ID: BDB046156
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB046156/BDB046156.sdf
Basic Properties
Compound ID
E3L046156
Internal ID
BDB046156
Molecular formula
C20H15NO4
Molecular weight
333.343000
Exact mass
333.100108
XLogP
4.5303
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
ZIAVUCXRGWKBBY-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
Aliases
BDBM50124027 (preferred) Benfluorene (source_name) BDBM50124027 (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:BDBM50124027 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50124027 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID403994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046156/BDB046156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046156/BDB046156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046156/BDB046156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046156/BDB046156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046156/BDB046156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50124027 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1