< Back to small molecule database

US11247989, Example 73

E3L023916
Internal ID: BDB023916
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023916/BDB023916.sdf
Basic Properties
Compound ID
E3L023916
Internal ID
BDB023916
Molecular formula
C21H24N4O2
Molecular weight
364.449000
Exact mass
364.189926
XLogP
3.2875
TPSA
63.1500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 141.00000000 nM
1 activity record(s) imported
InChIKey
YKJCGHAYZPQUNB-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc[nH]c34)nn2C2CCOCC2)C1
Aliases
BDBM536953 (preferred) US11247989, Example 73 (source_name) BDBM536953 (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:BDBM536953 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536953 Open - 10.7270/Q2X63R43
PubChem CID132186771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc[nH]c34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023916/BDB023916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023916/BDB023916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023916/BDB023916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023916/BDB023916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023916/BDB023916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536953 IC50 141 nM Moderate DOI: 10.7270/Q2X63R43 1