< Back to small molecule database

US11414384, Example 103 Isomer 2

E3L027005
Internal ID: BDB027005
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027005/BDB027005.sdf
Basic Properties
Compound ID
E3L027005
Internal ID
BDB027005
Molecular formula
C29H24FN5O
Molecular weight
477.543000
Exact mass
477.196489
XLogP
5.3355
TPSA
86.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
VEDJDLCMIXFLOX-HHHXNRCGSA-N
SMILES
Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2F)cn1
Aliases
BDBM564306 (preferred) US11414384, Example 103 Isomer 2 (source_name) BDBM564306 (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:BDBM564306 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564306 Open - 10.7270/Q22F7RPF
PubChem CID156114953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027005/BDB027005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027005/BDB027005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027005/BDB027005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027005/BDB027005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027005/BDB027005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564306 IC50 118 nM Moderate DOI: 10.7270/Q22F7RPF 1