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US11414384, Example 129 Isomer 1

E3L027052
Internal ID: BDB027052
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027052/BDB027052.sdf
Basic Properties
Compound ID
E3L027052
Internal ID
BDB027052
Molecular formula
C26H25ClN2O
Molecular weight
416.952000
Exact mass
416.165541
XLogP
6.0709
TPSA
34.0300
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 11800.00000000 nM
1 activity record(s) imported
InChIKey
MVZSYSMMLMKPFT-VWLOTQADSA-N
SMILES
CCn1cc(C(=O)[C@@H](NCCc2ccc(Cl)cc2)c2ccccc2)c2ccccc21
Aliases
BDBM564442 (preferred) US11414384, Example 129 Isomer 1 (source_name) BDBM564442 (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:BDBM564442 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564442 Open - 10.7270/Q22F7RPF
PubChem CID156133611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(C(=O)[C@@H](NCCc2ccc(Cl)cc2)c2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027052/BDB027052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027052/BDB027052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027052/BDB027052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027052/BDB027052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027052/BDB027052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564442 IC50 11800 nM Low DOI: 10.7270/Q22F7RPF 1