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BDBM50511792

E3L058492
Internal ID: BDB058492
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058492/BDB058492.sdf
Basic Properties
Compound ID
E3L058492
Internal ID
BDB058492
Molecular formula
C35H34N2S
Molecular weight
514.738000
Exact mass
514.244270
XLogP
8.5053
TPSA
24.0600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BJHAOCFXUQZNAX-UHFFFAOYSA-N
SMILES
c1ccc(-c2cccc(-c3cc(CNCC4CCNCC4)sc3-c3cccc(-c4ccccc4)c3)c2)cc1
Aliases
BDBM50511792 (preferred) 1-(4,5-Di([1,1'-biphenyl]-3-yl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine (source_name) BDBM50511792 (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:BDBM50511792 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511792 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155513273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2cccc(-c3cc(CNCC4CCNCC4)sc3-c3cccc(-c4ccccc4)c3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058492/BDB058492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058492/BDB058492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058492/BDB058492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058492/BDB058492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058492/BDB058492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511792 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1