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US11274090, Example 17 Isomer 2

E3L024127
Internal ID: BDB024127
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024127/BDB024127.sdf
Basic Properties
Compound ID
E3L024127
Internal ID
BDB024127
Molecular formula
C27H31ClN4O
Molecular weight
463.025000
Exact mass
462.218639
XLogP
4.6039
TPSA
47.6100
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
DDMIELMYNAYSBN-AREMUKBSSA-N
SMILES
CN1CCN(c2ccc(NC(=O)[C@H](NCCc3ccc(Cl)cc3)c3ccccc3)cc2)CC1
Aliases
BDBM542107 (preferred) US11274090, Example 17 Isomer 2 (source_name) BDBM542107 (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:BDBM542107 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542107 Open - 10.7270/Q2C53Q11
PubChem CID139416972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(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/BDB024127/BDB024127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024127/BDB024127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024127/BDB024127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024127/BDB024127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024127/BDB024127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542107 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1