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US11247989, Example 47

E3L023893
Internal ID: BDB023893
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023893/BDB023893.sdf
Basic Properties
Compound ID
E3L023893
Internal ID
BDB023893
Molecular formula
C24H27N7O
Molecular weight
429.528000
Exact mass
429.227708
XLogP
3.6419
TPSA
80.8700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1.91000000 nM
1 activity record(s) imported
InChIKey
HFHLOKNBISBYHG-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(C(C)C)nn(-c3cccc4cc(-c5cnn(C)c5)ncc34)c2C1
Aliases
BDBM536873 (preferred) US11247989, Example 47 (source_name) BDBM536873 (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:BDBM536873 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536873 Open - 10.7270/Q2X63R43
PubChem CID132168851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(C(C)C)nn(-c3cccc4cc(-c5cnn(C)c5)ncc34)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023893/BDB023893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023893/BDB023893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023893/BDB023893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023893/BDB023893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023893/BDB023893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536873 IC50 1.91 nM Very high DOI: 10.7270/Q2X63R43 1