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US11247989, Example 157

E3L023981
Internal ID: BDB023981
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023981/BDB023981.sdf
Basic Properties
Compound ID
E3L023981
Internal ID
BDB023981
Molecular formula
C27H29N5O3
Molecular weight
471.561000
Exact mass
471.227040
XLogP
4.1295
TPSA
73.8900
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 4.46000000 nM
1 activity record(s) imported
InChIKey
OKEHHUFYLDDVLJ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cn3c(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)cccc3n2)cc1
Aliases
BDBM537177 (preferred) US11247989, Example 157 (source_name) BDBM537177 (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:BDBM537177 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537177 Open - 10.7270/Q2X63R43
PubChem CID139382558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cn3c(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)cccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023981/BDB023981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023981/BDB023981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023981/BDB023981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023981/BDB023981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023981/BDB023981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537177 IC50 4.46 nM Very high DOI: 10.7270/Q2X63R43 1