< Back to small molecule database

US11292791, Example 250

E3L024724
Internal ID: BDB024724
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024724/BDB024724.sdf
Basic Properties
Compound ID
E3L024724
Internal ID
BDB024724
Molecular formula
C25H30N4O3
Molecular weight
434.540000
Exact mass
434.231791
XLogP
3.9430
TPSA
59.8300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
HYYORMSKKNDCIG-SFHVURJKSA-N
SMILES
COC(=O)N1c2ccc3c(nc(-c4ccccc4)n3CCN3CCOCC3)c2CC[C@@H]1C
Aliases
BDBM546977 (preferred) US11292791, Example 250 (source_name) BDBM546977 (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:BDBM546977 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546977 Open - 10.7270/Q2MG7SQM
PubChem CID147872945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(-c4ccccc4)n3CCN3CCOCC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024724/BDB024724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024724/BDB024724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024724/BDB024724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024724/BDB024724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024724/BDB024724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546977 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1