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US11414384, Example 147 Isomer 1

E3L027089
Internal ID: BDB027089
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027089/BDB027089.sdf
Basic Properties
Compound ID
E3L027089
Internal ID
BDB027089
Molecular formula
C26H23Cl2N3O2
Molecular weight
480.395000
Exact mass
479.116732
XLogP
5.5906
TPSA
73.9900
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
ZMVCRFGNKJMTEA-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc2c(C(=O)C(NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12
Aliases
BDBM564542 (preferred) US11414384, Example 147 Isomer 1 (source_name) BDBM564542 (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:BDBM564542 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564542 Open - 10.7270/Q22F7RPF
PubChem CID156114969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc2c(C(=O)C(NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027089/BDB027089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027089/BDB027089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027089/BDB027089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027089/BDB027089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027089/BDB027089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564542 IC50 >30000 nM Low DOI: 10.7270/Q22F7RPF 1