< Back to small molecule database

US11414384, Example 161 Isomer 1

E3L027115
Internal ID: BDB027115
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027115/BDB027115.sdf
Basic Properties
Compound ID
E3L027115
Internal ID
BDB027115
Molecular formula
C30H30N4O3
Molecular weight
494.595000
Exact mass
494.231791
XLogP
4.2966
TPSA
118.0100
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 3350.00000000 nM
1 activity record(s) imported
InChIKey
ZXNRDVKXEACFMY-MHZLTWQESA-N
SMILES
CC(C)(O)CNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM564598 (preferred) US11414384, Example 161 Isomer 1 (source_name) BDBM564598 (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:BDBM564598 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564598 Open - 10.7270/Q22F7RPF
PubChem CID139422820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027115/BDB027115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027115/BDB027115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027115/BDB027115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027115/BDB027115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027115/BDB027115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564598 IC50 3350 nM Low DOI: 10.7270/Q22F7RPF 1