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BDBM50468549

E3L057407
Internal ID: BDB057407
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB057407/BDB057407.sdf
Basic Properties
Compound ID
E3L057407
Internal ID
BDB057407
Molecular formula
C19H23N5O2
Molecular weight
353.426000
Exact mass
353.185175
XLogP
2.2577
TPSA
81.8100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZHMKNBFQCHDNKP-NSHDSACASA-N
SMILES
CCn1c(=O)c(C)nc2cc(C(=O)N[C@@H](C)c3cnn(C)c3C)ccc21
Aliases
BDBM50468549 (preferred) N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide (source_name) BDBM50468549 (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:BDBM50468549 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468549 Open - 10.1016/j.ejmech.2018.05.037 PMID: 29902720
PubChem CID51940266 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@@H](C)c3cnn(C)c3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057407/BDB057407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057407/BDB057407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057407/BDB057407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057407/BDB057407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057407/BDB057407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50468549 Kd >100000 nM Low DOI: 10.1016/j.ejmech.2018.05.037
PMID: 29902720 		1