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BDBM50511794

E3L058494
Internal ID: BDB058494
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058494/BDB058494.sdf
Basic Properties
Compound ID
E3L058494
Internal ID
BDB058494
Molecular formula
C31H44N2S
Molecular weight
476.774000
Exact mass
476.322520
XLogP
8.2858
TPSA
38.0500
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
RJYPCYMABNGDLQ-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2cc(CNCCCCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1
Aliases
BDBM50511794 (preferred) N1-((4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)methyl)hexane-1,6-diamine (source_name) BDBM50511794 (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:BDBM50511794 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511794 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155559553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2cc(CNCCCCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058494/BDB058494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058494/BDB058494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058494/BDB058494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058494/BDB058494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058494/BDB058494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511794 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1