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US11414384, Example 87 Isomer 2

E3L026968
Internal ID: BDB026968
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026968/BDB026968.sdf
Basic Properties
Compound ID
E3L026968
Internal ID
BDB026968
Molecular formula
C30H28ClN5O2
Molecular weight
526.040000
Exact mass
525.193153
XLogP
5.1871
TPSA
91.8100
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
BQGXWMKUWPUXDO-LJAQVGFWSA-N
SMILES
CNC(=O)Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)cn1
Aliases
BDBM564214 (preferred) US11414384, Example 87 Isomer 2 (source_name) BDBM564214 (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:BDBM564214 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564214 Open - 10.7270/Q22F7RPF
PubChem CID139423113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026968/BDB026968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026968/BDB026968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026968/BDB026968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026968/BDB026968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026968/BDB026968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564214 IC50 200 nM Moderate DOI: 10.7270/Q22F7RPF 1