< Back to small molecule database

US11414384, Example 183 Isomer 2

E3L027158
Internal ID: BDB027158
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027158/BDB027158.sdf
Basic Properties
Compound ID
E3L027158
Internal ID
BDB027158
Molecular formula
C31H31N5O3
Molecular weight
521.621000
Exact mass
521.242690
XLogP
4.5330
TPSA
115.0300
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 717.00000000 nM
1 activity record(s) imported
InChIKey
HOSJMRIATISXEH-LJAQVGFWSA-N
SMILES
COCCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C(N)=O)cc4)c4ccccc4)c[nH]c3c2)cn1
Aliases
BDBM564809 (preferred) US11414384, Example 183 Isomer 2 (source_name) BDBM564809 (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:BDBM564809 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564809 Open - 10.7270/Q22F7RPF
PubChem CID139422766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C(N)=O)cc4)c4ccccc4)c[nH]c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027158/BDB027158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027158/BDB027158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027158/BDB027158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027158/BDB027158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027158/BDB027158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564809 IC50 717 nM Moderate DOI: 10.7270/Q22F7RPF 1