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BDBM449303

E3L019024
Internal ID: BDB019024
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB019024/BDB019024.sdf
Basic Properties
Compound ID
E3L019024
Internal ID
BDB019024
Molecular formula
C60H68N8O13S2
Molecular weight
1173.381000
Exact mass
1172.434726
XLogP
6.7914
TPSA
251.1900
HBA / HBD
15 / 4
Rotatable bonds
26
Heavy atoms / rings
83 / 9
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
BZUWDZIKESTHDF-UYTCSMNDSA-N
SMILES
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)c2)n(C)c(=O)n3C)c1
Aliases
BDBM449303 (preferred) BDBM449303 (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:BDBM449303 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449303 Open - 10.7270/Q22B921C
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)NCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019024/BDB019024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019024/BDB019024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019024/BDB019024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019024/BDB019024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019024/BDB019024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM449303 IC50 300 nM Moderate DOI: 10.7270/Q22B921C 1