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US11247989, Example 2

E3L023855
Internal ID: BDB023855
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023855/BDB023855.sdf
Basic Properties
Compound ID
E3L023855
Internal ID
BDB023855
Molecular formula
C18H20N4O
Molecular weight
308.385000
Exact mass
308.163711
XLogP
2.4834
TPSA
43.0600
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
HMTRVUXLBPVHRV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cn(C)c4ccccc34)nn2C)C1
Aliases
BDBM536706 (preferred) US11247989, Example 2 (source_name) BDBM536706 (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:BDBM536706 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536706 Open - 10.7270/Q2X63R43
PubChem CID132184266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cn(C)c4ccccc34)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023855/BDB023855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023855/BDB023855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023855/BDB023855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023855/BDB023855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023855/BDB023855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536706 IC50 97 nM High DOI: 10.7270/Q2X63R43 1