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BDBM449281

E3L019019
Internal ID: BDB019019
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB019019/BDB019019.sdf
Basic Properties
Compound ID
E3L019019
Internal ID
BDB019019
Molecular formula
C45H51N9O12S
Molecular weight
942.021000
Exact mass
941.337789
XLogP
2.9440
TPSA
260.3600
HBA / HBD
13 / 4
Rotatable bonds
21
Heavy atoms / rings
67 / 7
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
JTXZDNPQJNRHTK-UHFFFAOYSA-N
SMILES
Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)cn1C
Aliases
BDBM449281 (preferred) BDBM449281 (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:BDBM449281 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449281 Open - 10.7270/Q22B921C
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019019/BDB019019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019019/BDB019019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019019/BDB019019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019019/BDB019019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019019/BDB019019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM449281 IC50 750 nM Moderate DOI: 10.7270/Q22B921C 1