< Back to small molecule database

BDBM50511809

E3L058509
Internal ID: BDB058509
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058509/BDB058509.sdf
Basic Properties
Compound ID
E3L058509
Internal ID
BDB058509
Molecular formula
C19H22N2O2S
Molecular weight
342.464000
Exact mass
342.140199
XLogP
4.3573
TPSA
50.3400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YWZQPMAEQKMCHK-UHFFFAOYSA-N
SMILES
c1cc(-c2cc(CNCC3CCNCC3)sc2-c2ccoc2)co1
Aliases
BDBM50511809 (preferred) 1-(4,5-Di(furan-3-yl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine (source_name) BDBM50511809 (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:BDBM50511809 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511809 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155531348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2cc(CNCC3CCNCC3)sc2-c2ccoc2)co1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058509/BDB058509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058509/BDB058509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058509/BDB058509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058509/BDB058509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058509/BDB058509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511809 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1