< Back to small molecule database

US11292791, Example 287

E3L024758
Internal ID: BDB024758
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024758/BDB024758.sdf
Basic Properties
Compound ID
E3L024758
Internal ID
BDB024758
Molecular formula
C22H25N3O3
Molecular weight
379.460000
Exact mass
379.189592
XLogP
3.5269
TPSA
67.5900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
STQMCOKVEFMYFK-HNNXBMFYSA-N
SMILES
COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCO)c2CC[C@@H]1C
Aliases
BDBM547014 (preferred) US11292791, Example 287 (source_name) BDBM547014 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547014 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547014 Open - 10.7270/Q2MG7SQM
PubChem CID138479393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCO)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024758/BDB024758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024758/BDB024758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024758/BDB024758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024758/BDB024758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024758/BDB024758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547014 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1