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US11414384, Example 44

E3L026879
Internal ID: BDB026879
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026879/BDB026879.sdf
Basic Properties
Compound ID
E3L026879
Internal ID
BDB026879
Molecular formula
C23H20ClN3O
Molecular weight
389.886000
Exact mass
389.129490
XLogP
4.9726
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3330.00000000 nM
1 activity record(s) imported
InChIKey
DSWRGTHNEZGAAX-UHFFFAOYSA-N
SMILES
O=C(c1c[nH]c2ccccc12)C(NCCc1ccc(Cl)cc1)c1ccncc1
Aliases
BDBM563892 (preferred) US11414384, Example 44 (source_name) BDBM563892 (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:BDBM563892 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563892 Open - 10.7270/Q22F7RPF
PubChem CID139423041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2ccccc12)C(NCCc1ccc(Cl)cc1)c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026879/BDB026879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026879/BDB026879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026879/BDB026879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026879/BDB026879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026879/BDB026879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563892 IC50 3330 nM Low DOI: 10.7270/Q22F7RPF 1