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US11414384, Example 154 Isomer 1

E3L027102
Internal ID: BDB027102
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027102/BDB027102.sdf
Basic Properties
Compound ID
E3L027102
Internal ID
BDB027102
Molecular formula
C28H27Cl2N3O3
Molecular weight
524.448000
Exact mass
523.142947
XLogP
5.6072
TPSA
83.2200
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 325.00000000 nM
2 activity record(s) imported
InChIKey
LPKXYLWCUWTAKO-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1ccc2c(C(=O)C(NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c2c1
Aliases
BDBM564576 (preferred) US11414384, Example 154 Isomer 1 (source_name) BDBM564576 (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:BDBM564576 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564576 Open - 10.7270/Q22F7RPF
PubChem CID139422879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1ccc2c(C(=O)C(NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027102/BDB027102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027102/BDB027102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027102/BDB027102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027102/BDB027102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027102/BDB027102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564576 IC50 1620 nM Low DOI: 10.7270/Q22F7RPF 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564576 IC50 325 nM Moderate DOI: 10.7270/Q22F7RPF 1