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BDBM449294

E3L019022
Internal ID: BDB019022
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB019022/BDB019022.sdf
Basic Properties
Compound ID
E3L019022
Internal ID
BDB019022
Molecular formula
C54H66N8O13S
Molecular weight
1067.232000
Exact mass
1066.447005
XLogP
5.6463
TPSA
255.0100
HBA / HBD
14 / 4
Rotatable bonds
28
Heavy atoms / rings
76 / 7
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
RFBUDSUCWGHDFO-UHFFFAOYSA-N
SMILES
CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)c1
Aliases
BDBM449294 (preferred) BDBM449294 (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:BDBM449294 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449294 Open - 10.7270/Q22B921C
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019022/BDB019022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019022/BDB019022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019022/BDB019022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019022/BDB019022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019022/BDB019022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM449294 IC50 <10 nM Very high DOI: 10.7270/Q22B921C 1