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BDBM50468511

E3L057406
Internal ID: BDB057406
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB057406/BDB057406.sdf
Basic Properties
Compound ID
E3L057406
Internal ID
BDB057406
Molecular formula
C22H21N5O3
Molecular weight
403.442000
Exact mass
403.164440
XLogP
2.1676
TPSA
92.9900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WOECCYJDFDPEPV-UHFFFAOYSA-N
SMILES
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21
Aliases
BDBM50468511 (preferred) 1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide (source_name) BDBM50468511 (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:BDBM50468511 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468511 Open - 10.1016/j.ejmech.2018.05.037 PMID: 29902720
PubChem CID41606711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057406/BDB057406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057406/BDB057406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057406/BDB057406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057406/BDB057406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057406/BDB057406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50468511 Kd >100000 nM Low DOI: 10.1016/j.ejmech.2018.05.037
PMID: 29902720 		1