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BDBM50511799

E3L058499
Internal ID: BDB058499
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058499/BDB058499.sdf
Basic Properties
Compound ID
E3L058499
Internal ID
BDB058499
Molecular formula
C32H42N4OS
Molecular weight
530.782000
Exact mass
530.307933
XLogP
5.5142
TPSA
56.4000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LNZKWHBETWJCRX-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(CN3CCNCC3)cc2)cc1
Aliases
BDBM50511799 (preferred) 5-(4-(tert-Butyl)phenyl)-4-(4-(piperazin-1-ylmethyl)phenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (source_name) BDBM50511799 (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:BDBM50511799 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511799 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155564237 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(CN3CCNCC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058499/BDB058499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058499/BDB058499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058499/BDB058499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058499/BDB058499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058499/BDB058499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511799 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1