< Back to small molecule database

US11414384, Example 68 Isomer 3

E3L026928
Internal ID: BDB026928
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026928/BDB026928.sdf
Basic Properties
Compound ID
E3L026928
Internal ID
BDB026928
Molecular formula
C26H24Cl2N2O
Molecular weight
451.397000
Exact mass
450.126569
XLogP
6.9279
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
QZTIBCSNPLAGOK-CRICUBBOSA-N
SMILES
Cc1cccc2c(C(=O)[C@H](N[C@H](C)Cc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12
Aliases
BDBM564056 (preferred) US11414384, Example 68 Isomer 3 (source_name) BDBM564056 (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:BDBM564056 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564056 Open - 10.7270/Q22F7RPF
PubChem CID156133813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(C(=O)[C@H](N[C@H](C)Cc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026928/BDB026928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026928/BDB026928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026928/BDB026928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026928/BDB026928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026928/BDB026928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564056 IC50 >30000 nM Low DOI: 10.7270/Q22F7RPF 1