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US11414384, Example 123 Isomer 2

E3L027041
Internal ID: BDB027041
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027041/BDB027041.sdf
Basic Properties
Compound ID
E3L027041
Internal ID
BDB027041
Molecular formula
C29H31FN4O
Molecular weight
470.592000
Exact mass
470.248190
XLogP
4.8151
TPSA
51.3700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 808.00000000 nM
1 activity record(s) imported
InChIKey
ODJPJHFFAVCQGD-NDEPHWFRSA-N
SMILES
CN1CCN(c2ccc3c(C(=O)[C@@H](NCCc4ccc(F)cc4)c4ccccc4)c[nH]c3c2)CC1
Aliases
BDBM564424 (preferred) US11414384, Example 123 Isomer 2 (source_name) BDBM564424 (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:BDBM564424 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564424 Open - 10.7270/Q22F7RPF
PubChem CID156133854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3c(C(=O)[C@@H](NCCc4ccc(F)cc4)c4ccccc4)c[nH]c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027041/BDB027041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027041/BDB027041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027041/BDB027041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027041/BDB027041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027041/BDB027041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564424 IC50 808 nM Moderate DOI: 10.7270/Q22F7RPF 1