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Umi-77

E3L002989
Internal ID: BDB002989
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB002989/BDB002989.sdf
Basic Properties
Compound ID
E3L002989
Internal ID
BDB002989
Molecular formula
C18H14BrNO5S2
Molecular weight
468.350000
Exact mass
466.949677
XLogP
4.2854
TPSA
103.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
WUGANDSUVKXMEC-UHFFFAOYSA-N
SMILES
O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
Aliases
BDBM53290 (preferred) Umi-77 (source_name) BDBM53290 (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:BDBM53290 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53290 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID992586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002989/BDB002989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002989/BDB002989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002989/BDB002989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002989/BDB002989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002989/BDB002989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM53290 IC50 330 nM Moderate DOI: 10.1021/jm5019093
PMID: 25634295 		1