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US11414384, Example 48 Isomer 1

E3L026886
Internal ID: BDB026886
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026886/BDB026886.sdf
Basic Properties
Compound ID
E3L026886
Internal ID
BDB026886
Molecular formula
C25H23FN2O
Molecular weight
386.470000
Exact mass
386.179442
XLogP
5.3717
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 30000.00000000 nM
2 activity record(s) imported
InChIKey
FAKYVYXEYLVIJW-XMMPIXPASA-N
SMILES
Cc1ccc2c(C(=O)[C@H](NCCc3ccc(F)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM563913 (preferred) US11414384, Example 48 Isomer 1 (source_name) BDBM563913 (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:BDBM563913 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563913 Open - 10.7270/Q22F7RPF
PubChem CID156114853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(C(=O)[C@H](NCCc3ccc(F)cc3)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026886/BDB026886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026886/BDB026886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026886/BDB026886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026886/BDB026886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026886/BDB026886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563913 IC50 >30000 nM Low DOI: 10.7270/Q22F7RPF 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563913 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1