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BDBM50150800

E3L046792
Internal ID: BDB046792
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046792/BDB046792.sdf
Basic Properties
Compound ID
E3L046792
Internal ID
BDB046792
Molecular formula
C19H22N2O3
Molecular weight
326.396000
Exact mass
326.163043
XLogP
3.7041
TPSA
45.3900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2400.00000000 nM
2 activity record(s) imported
InChIKey
VHGMYVXHAMPJTO-UHFFFAOYSA-N
SMILES
CC(C)COc1cccc(Oc2ccc3c(c2)n(C)c(=O)n3C)c1
Aliases
BDBM50150800 (preferred) 1,3-Dimethyl-5-[3-(2-methylpropoxy)phenoxy]benzimidazol-2-one (source_name) BDBM50150800 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150800 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150800 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID127031786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1cccc(Oc2ccc3c(c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046792/BDB046792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046792/BDB046792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046792/BDB046792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046792/BDB046792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046792/BDB046792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150800 IC50 2400 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150800 EC50 >36000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1