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BDBM50542044

E3L059990
Internal ID: BDB059990
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059990/BDB059990.sdf
Basic Properties
Compound ID
E3L059990
Internal ID
BDB059990
Molecular formula
C24H23N3O3S
Molecular weight
433.533000
Exact mass
433.146013
XLogP
3.5716
TPSA
105.0500
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
GLJNFDHGTNKTJR-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(CCNC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
Aliases
BDBM50542044 (preferred) 4-[2-[[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide (source_name) BDBM50542044 (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:BDBM50542044 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542044 Open - 10.1021/acsmedchemlett.0c00155; 10.1016/j.ejmech.2020.112861 PMID: 32551019; 33045661
PubChem CID16332624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CCNC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059990/BDB059990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059990/BDB059990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059990/BDB059990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059990/BDB059990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059990/BDB059990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542044 IC50 2500 nM Low DOI: 10.1021/acsmedchemlett.0c00155
PMID: 32551019 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542044 IC50 2700 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1