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BDBM50511824

E3L058524
Internal ID: BDB058524
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058524/BDB058524.sdf
Basic Properties
Compound ID
E3L058524
Internal ID
BDB058524
Molecular formula
C25H32N4S
Molecular weight
420.626000
Exact mass
420.234768
XLogP
4.0887
TPSA
76.1000
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ITMNTGSOXHQAAV-UHFFFAOYSA-N
SMILES
NCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CN)cc2)cc1
Aliases
BDBM50511824 (preferred) ((5-(((Piperidin-4-ylmethyl)amino)methyl)thiophene-2,3-diyl)bis(4,1-phenylene))dimethanamine (source_name) BDBM50511824 (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:BDBM50511824 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511824 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155522494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CN)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058524/BDB058524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058524/BDB058524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058524/BDB058524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058524/BDB058524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058524/BDB058524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511824 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1