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US11414384, Example 45 Isomer 2

E3L026881
Internal ID: BDB026881
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026881/BDB026881.sdf
Basic Properties
Compound ID
E3L026881
Internal ID
BDB026881
Molecular formula
C24H22ClN3O
Molecular weight
403.913000
Exact mass
403.145140
XLogP
5.0524
TPSA
46.4000
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 39800.00000000 nM
1 activity record(s) imported
InChIKey
AJNYVGVLIKLOQQ-QFIPXVFZSA-N
SMILES
Cc1nc(C(=O)[C@@H](NCCc2ccc(Cl)cc2)c2ccccc2)c2ccccn12
Aliases
BDBM563896 (preferred) US11414384, Example 45 Isomer 2 (source_name) BDBM563896 (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:BDBM563896 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563896 Open - 10.7270/Q22F7RPF
PubChem CID156133934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(=O)[C@@H](NCCc2ccc(Cl)cc2)c2ccccc2)c2ccccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026881/BDB026881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026881/BDB026881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026881/BDB026881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026881/BDB026881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026881/BDB026881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563896 IC50 39800 nM Low DOI: 10.7270/Q22F7RPF 1