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BDBM50604864

E3L062632
Internal ID: BDB062632
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062632/BDB062632.sdf
Basic Properties
Compound ID
E3L062632
Internal ID
BDB062632
Molecular formula
C21H26N2O4S
Molecular weight
402.516000
Exact mass
402.161328
XLogP
3.7476
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 3260.00000000 nM
1 activity record(s) imported
InChIKey
FAYGJTFTVCVPKA-UHFFFAOYSA-N
SMILES
CCCCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1
Aliases
BDBM50604864 (preferred) N-(1-acetyl-2,3-dihydroindol-5-yl)-5-butyl-2-methoxybenzenesulfonamide (source_name) BDBM50604864 (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:BDBM50604864 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604864 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168272452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062632/BDB062632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062632/BDB062632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062632/BDB062632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062632/BDB062632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062632/BDB062632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604864 IC50 3260 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1