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US11414384, Example 55 Isomer 1

E3L026898
Internal ID: BDB026898
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026898/BDB026898.sdf
Basic Properties
Compound ID
E3L026898
Internal ID
BDB026898
Molecular formula
C24H21Cl2N3O3S
Molecular weight
502.423000
Exact mass
501.068068
XLogP
4.8784
TPSA
105.0500
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 7830.00000000 nM
1 activity record(s) imported
InChIKey
GQBPGRKSLYTXRD-JOCHJYFZSA-N
SMILES
NS(=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3c(Cl)c(Cl)ccc23)c2ccccc2)cc1
Aliases
BDBM563955 (preferred) US11414384, Example 55 Isomer 1 (source_name) BDBM563955 (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:BDBM563955 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563955 Open - 10.7270/Q22F7RPF
PubChem CID156114987 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3c(Cl)c(Cl)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026898/BDB026898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026898/BDB026898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026898/BDB026898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026898/BDB026898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026898/BDB026898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563955 IC50 7830 nM Low DOI: 10.7270/Q22F7RPF 1