< Back to small molecule database

US11274090, Example 99 Isomer 3

E3L024318
Internal ID: BDB024318
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024318/BDB024318.sdf
Basic Properties
Compound ID
E3L024318
Internal ID
BDB024318
Molecular formula
C26H25F3N6O
Molecular weight
494.521000
Exact mass
494.204194
XLogP
4.9690
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
HGEYJGGOUSTJML-XDHUDOTRSA-N
SMILES
C[C@@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(C)n2)cn1)c1ccccc1)c1ccc(C(F)(F)F)cc1
Aliases
BDBM542305 (preferred) US11274090, Example 99 Isomer 3 (source_name) BDBM542305 (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:BDBM542305 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542305 Open - 10.7270/Q2C53Q11
PubChem CID164515077 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)Nc1ccc(-c2cnn(C)n2)cn1)c1ccccc1)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024318/BDB024318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024318/BDB024318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024318/BDB024318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024318/BDB024318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024318/BDB024318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542305 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1