< Back to small molecule database

US11274090, Example 105 Isomer 1

E3L024338
Internal ID: BDB024338
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024338/BDB024338.sdf
Basic Properties
Compound ID
E3L024338
Internal ID
BDB024338
Molecular formula
C29H27N5O2
Molecular weight
477.568000
Exact mass
477.216475
XLogP
4.3921
TPSA
99.8100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
BHUHSISLDODJAU-WTYVLRPYSA-N
SMILES
C[C@@H](CN[C@@H](C(=O)Nc1ccc(-c2ccn(C)c(=O)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
Aliases
BDBM542325 (preferred) US11274090, Example 105 Isomer 1 (source_name) BDBM542325 (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:BDBM542325 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542325 Open - 10.7270/Q2C53Q11
PubChem CID164515080 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(-c2ccn(C)c(=O)c2)cn1)c1ccccc1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024338/BDB024338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024338/BDB024338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024338/BDB024338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024338/BDB024338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024338/BDB024338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542325 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1