< Back to small molecule database

US11274090, Example 72 Isomer 2

E3L024250
Internal ID: BDB024250
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024250/BDB024250.sdf
Basic Properties
Compound ID
E3L024250
Internal ID
BDB024250
Molecular formula
C28H30N6O2
Molecular weight
482.588000
Exact mass
482.243024
XLogP
3.1339
TPSA
101.3600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
KYWGUJLHBPWGNB-MHZLTWQESA-N
SMILES
CC(=O)N1CCN(c2ccc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)CC1
Aliases
BDBM542237 (preferred) US11274090, Example 72 Isomer 2 (source_name) BDBM542237 (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:BDBM542237 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542237 Open - 10.7270/Q2C53Q11
PubChem CID156054501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024250/BDB024250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024250/BDB024250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024250/BDB024250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024250/BDB024250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024250/BDB024250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542237 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1