E3Docker 2.0

Iacs-9571

E3L046803

Internal ID: BDB046803

Activity data available Local docking-ready structure

Dock with O15164

Structure

/e3_file/ligand_db/generated/BDB046803/BDB046803.sdf

Basic Properties

Compound ID

E3L046803

Internal ID

BDB046803

Molecular formula

C32H42N4O8S

Molecular weight

642.775000

Exact mass

642.272335

XLogP

4.9967

TPSA

122.4900

HBA / HBD

9 / 1

Rotatable bonds

Heavy atoms / rings

45 / 4

Activity summary

Kd unknown 1.30000000 nM
5 activity record(s) imported

InChIKey

HYQBRUSSCIAOOD-UHFFFAOYSA-N

SMILES

CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1

Aliases

BDBM50150818 (preferred) Iacs-9571 (source_name) BDBM50150818 (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:BDBM50150818	medium ; target=Transcription intermediary factor 1-alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50150818	Open	-	10.1021/acs.jmedchem.5b00405; 10.7270/Q2SB49VN PMID: 26061247; 35385803
PubChem	CID91808039	Open	-

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)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046803/BDB046803.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046803/BDB046803.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046803/BDB046803.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046803/BDB046803.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046803/BDB046803.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50150818	IC50	7.6 nM	Very high	DOI: 10.1021/acs.jmedchem.5b00405 PMID: 26061247	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50150818	IC50	150 nM	Moderate	DOI: 10.7270/Q2SB49VN PMID: 35385803	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50150818	EC50	50 nM	High	DOI: 10.1021/acs.jmedchem.5b00405 PMID: 26061247	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50150818	Kd	31 nM	High	DOI: 10.1021/acs.jmedchem.5b00405 PMID: 26061247	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50150818	Kd	1.3 nM	Very high	DOI: 10.1021/acs.jmedchem.5b00405 PMID: 26061247	1