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BDBM449304

E3L019025
Internal ID: BDB019025
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB019025/BDB019025.sdf
Basic Properties
Compound ID
E3L019025
Internal ID
BDB019025
Molecular formula
C53H64N8O12S2
Molecular weight
1069.273000
Exact mass
1068.408511
XLogP
5.2629
TPSA
250.7500
HBA / HBD
14 / 5
Rotatable bonds
23
Heavy atoms / rings
75 / 7
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
KODJNDDYLQFBGA-KLMUYSIASA-N
SMILES
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1
Aliases
BDBM449304 (preferred) BDBM449304 (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:BDBM449304 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449304 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)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019025/BDB019025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019025/BDB019025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019025/BDB019025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019025/BDB019025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019025/BDB019025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM449304 IC50 <10 nM Very high DOI: 10.7270/Q22B921C 1