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BDBM50511816

E3L058516
Internal ID: BDB058516
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058516/BDB058516.sdf
Basic Properties
Compound ID
E3L058516
Internal ID
BDB058516
Molecular formula
C31H34N2O2S
Molecular weight
498.692000
Exact mass
498.234099
XLogP
7.3690
TPSA
54.2700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 7400.00000000 nM
1 activity record(s) imported
InChIKey
CBKTXKFOPCUYLS-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1
Aliases
BDBM50511816 (preferred) 5-(4-(tert-Butyl)phenyl)-4-(4-(furan-3-yl)phenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (source_name) BDBM50511816 (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:BDBM50511816 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511816 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155565651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058516/BDB058516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058516/BDB058516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058516/BDB058516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058516/BDB058516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058516/BDB058516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511816 IC50 7400 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1