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US11168070, Example 14

E3L022389
Internal ID: BDB022389
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB022389/BDB022389.sdf
Basic Properties
Compound ID
E3L022389
Internal ID
BDB022389
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
2.7637
TPSA
70.2500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
DWMCGZBVPVMNGL-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(-c3cccc4[nH]ncc34)cc2C1
Aliases
BDBM524207 (preferred) US11168070, Example 14 (source_name) BDBM524207 (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:BDBM524207 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM524207 Open - 10.7270/Q2BC42Q8
PubChem CID132181592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCOc2ccc(-c3cccc4[nH]ncc34)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022389/BDB022389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022389/BDB022389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022389/BDB022389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022389/BDB022389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022389/BDB022389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM524207 IC50 102 nM Moderate DOI: 10.7270/Q2BC42Q8 1