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US11414384, Example 28 Isomer 1

E3L026851
Internal ID: BDB026851
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026851/BDB026851.sdf
Basic Properties
Compound ID
E3L026851
Internal ID
BDB026851
Molecular formula
C25H23ClN2O2
Molecular weight
418.924000
Exact mass
418.144806
XLogP
5.5862
TPSA
54.1200
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 7580.00000000 nM
1 activity record(s) imported
InChIKey
WKUZEBJFSXQTIG-HSZRJFAPSA-N
SMILES
COc1ccc(CCN[C@@H](C(=O)c2c[nH]c3c(Cl)cccc23)c2ccccc2)cc1
Aliases
BDBM563808 (preferred) US11414384, Example 28 Isomer 1 (source_name) BDBM563808 (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:BDBM563808 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563808 Open - 10.7270/Q22F7RPF
PubChem CID156114970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCN[C@@H](C(=O)c2c[nH]c3c(Cl)cccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026851/BDB026851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026851/BDB026851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026851/BDB026851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026851/BDB026851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026851/BDB026851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563808 IC50 7580 nM Low DOI: 10.7270/Q22F7RPF 1