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BDBM50468501

E3L057405
Internal ID: BDB057405
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB057405/BDB057405.sdf
Basic Properties
Compound ID
E3L057405
Internal ID
BDB057405
Molecular formula
C24H25N5O2
Molecular weight
415.497000
Exact mass
415.200825
XLogP
3.2418
TPSA
73.0200
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HLIFLDZPNSSPFI-UHFFFAOYSA-N
SMILES
CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21
Aliases
BDBM50468501 (preferred) N-[(1-benzylpyrazol-3-yl)methyl]-1-ethyl-N,3-dimethyl-2-oxoquinoxaline-6-carboxamide (source_name) BDBM50468501 (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:BDBM50468501 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468501 Open - 10.1016/j.ejmech.2018.05.037 PMID: 29902720
PubChem CID145991602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057405/BDB057405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057405/BDB057405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057405/BDB057405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057405/BDB057405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057405/BDB057405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50468501 Kd >100000 nM Low DOI: 10.1016/j.ejmech.2018.05.037
PMID: 29902720 		1