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BDBM449322

E3L019029
Internal ID: BDB019029
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB019029/BDB019029.sdf
Basic Properties
Compound ID
E3L019029
Internal ID
BDB019029
Molecular formula
C41H51N5O7S
Molecular weight
757.954000
Exact mass
757.350920
XLogP
6.4916
TPSA
149.7600
HBA / HBD
7 / 3
Rotatable bonds
16
Heavy atoms / rings
54 / 8
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
KTLNZRWKKWYWLH-UHFFFAOYSA-N
SMILES
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)c2)n(C)c(=O)n3C)c1
Aliases
BDBM449322 (preferred) N-[4-[[2-(1-adamantyl)acetyl]amino]butyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide (source_name) BDBM449322 (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:BDBM449322 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449322 Open - 10.7270/Q22B921C
PubChem CID139317016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019029/BDB019029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019029/BDB019029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019029/BDB019029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019029/BDB019029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019029/BDB019029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM449322 IC50 300 nM Moderate DOI: 10.7270/Q22B921C 1