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BDBM50468499

E3L057404
Internal ID: BDB057404
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB057404/BDB057404.sdf
Basic Properties
Compound ID
E3L057404
Internal ID
BDB057404
Molecular formula
C17H24N4O2S
Molecular weight
348.472000
Exact mass
348.161997
XLogP
3.4781
TPSA
71.2600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CNBKQIUIQRBCJT-PHIMTYICSA-N
SMILES
Cc1nc(C)c(C(=O)Nc2nc(CN3C[C@H](C)C[C@H](C)C3)cs2)o1
Aliases
BDBM50468499 (preferred) N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (source_name) BDBM50468499 (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:BDBM50468499 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468499 Open - 10.1016/j.ejmech.2018.05.037 PMID: 29902720
PubChem CID95904878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(C(=O)Nc2nc(CN3C[C@H](C)C[C@H](C)C3)cs2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057404/BDB057404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057404/BDB057404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057404/BDB057404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057404/BDB057404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057404/BDB057404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50468499 Kd >50000 nM Low DOI: 10.1016/j.ejmech.2018.05.037
PMID: 29902720 		1