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US11414384, Example 141 Isomer 2

E3L027079
Internal ID: BDB027079
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027079/BDB027079.sdf
Basic Properties
Compound ID
E3L027079
Internal ID
BDB027079
Molecular formula
C26H25N3O2
Molecular weight
411.505000
Exact mass
411.194677
XLogP
4.5841
TPSA
87.9800
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
LKPBFUGGXKBEBY-OSPHWJPCSA-N
SMILES
C[C@H](CN[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(C(N)=O)cc1
Aliases
BDBM564520 (preferred) US11414384, Example 141 Isomer 2 (source_name) BDBM564520 (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:BDBM564520 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564520 Open - 10.7270/Q22F7RPF
PubChem CID156133717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CN[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027079/BDB027079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027079/BDB027079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027079/BDB027079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027079/BDB027079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027079/BDB027079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564520 IC50 >5000 nM Low DOI: 10.7270/Q22F7RPF 1