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US11414384, Example 68 Isomer 1

E3L026926
Internal ID: BDB026926
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026926/BDB026926.sdf
Basic Properties
Compound ID
E3L026926
Internal ID
BDB026926
Molecular formula
C26H24Cl2N2O
Molecular weight
451.397000
Exact mass
450.126569
XLogP
6.9279
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 728.00000000 nM
1 activity record(s) imported
InChIKey
QZTIBCSNPLAGOK-SSOJOUAXSA-N
SMILES
Cc1cccc2c(C(=O)[C@H](N[C@@H](C)Cc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12
Aliases
BDBM564049 (preferred) US11414384, Example 68 Isomer 1 (source_name) BDBM564049 (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:BDBM564049 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564049 Open - 10.7270/Q22F7RPF
PubChem CID156133811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(C(=O)[C@H](N[C@@H](C)Cc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026926/BDB026926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026926/BDB026926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026926/BDB026926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026926/BDB026926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026926/BDB026926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564049 IC50 728 nM Moderate DOI: 10.7270/Q22F7RPF 1