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BDBM50511817

E3L058517
Internal ID: BDB058517
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058517/BDB058517.sdf
Basic Properties
Compound ID
E3L058517
Internal ID
BDB058517
Molecular formula
C31H42N2S
Molecular weight
474.758000
Exact mass
474.306870
XLogP
7.8565
TPSA
24.0600
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QCBSURHRNRBUQF-UHFFFAOYSA-N
SMILES
CCCCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CCCC)cc2)cc1
Aliases
BDBM50511817 (preferred) 1-(4,5-Bis(4-butylphenyl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine (source_name) BDBM50511817 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511817 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511817 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155542185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CCCC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058517/BDB058517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058517/BDB058517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058517/BDB058517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058517/BDB058517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058517/BDB058517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511817 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1