< Back to small molecule database

BDBM50076493

E3L045380
Internal ID: BDB045380
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045380/BDB045380.sdf
Basic Properties
Compound ID
E3L045380
Internal ID
BDB045380
Molecular formula
C19H16BrNO5S2
Molecular weight
482.377000
Exact mass
480.965327
XLogP
4.6755
TPSA
103.7000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
GRISDDUMMRDKDQ-UHFFFAOYSA-N
SMILES
O=C(O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
Aliases
BDBM50076493 (preferred) 3-[4-[(4-Bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylpropanoic acid (source_name) BDBM50076493 (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:BDBM50076493 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076493 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID24320099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045380/BDB045380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045380/BDB045380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045380/BDB045380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045380/BDB045380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045380/BDB045380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076493 IC50 1000 nM Moderate DOI: 10.1021/jm5019093
PMID: 25634295 		1