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US11274090, Example 21 Isomer 1

E3L024134
Internal ID: BDB024134
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024134/BDB024134.sdf
Basic Properties
Compound ID
E3L024134
Internal ID
BDB024134
Molecular formula
C28H31ClN4O2
Molecular weight
491.035000
Exact mass
490.213554
XLogP
4.5206
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 3480.00000000 nM
1 activity record(s) imported
InChIKey
RHYIWCISYPIDBM-HHHXNRCGSA-N
SMILES
CC(=O)N1CCN(c2ccc(NC(=O)[C@H](NCCc3ccc(Cl)cc3)c3ccccc3)cc2)CC1
Aliases
BDBM542116 (preferred) US11274090, Example 21 Isomer 1 (source_name) BDBM542116 (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:BDBM542116 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542116 Open - 10.7270/Q2C53Q11
PubChem CID164515066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(NC(=O)[C@H](NCCc3ccc(Cl)cc3)c3ccccc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024134/BDB024134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024134/BDB024134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024134/BDB024134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024134/BDB024134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024134/BDB024134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542116 IC50 3480 nM Low DOI: 10.7270/Q2C53Q11 1