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BDBM50511797

E3L058497
Internal ID: BDB058497
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058497/BDB058497.sdf
Basic Properties
Compound ID
E3L058497
Internal ID
BDB058497
Molecular formula
C37H38N2O2S
Molecular weight
574.790000
Exact mass
574.265399
XLogP
8.5225
TPSA
42.5200
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 7400.00000000 nM
1 activity record(s) imported
InChIKey
GRRZEANMEXRFAJ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
Aliases
BDBM50511797 (preferred) N-[[4,5-bis[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine (source_name) BDBM50511797 (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:BDBM50511797 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511797 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155534723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058497/BDB058497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058497/BDB058497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058497/BDB058497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058497/BDB058497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058497/BDB058497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511797 IC50 7400 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1