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US10696655, Example 14

E3L018912
Internal ID: BDB018912
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018912/BDB018912.sdf
Basic Properties
Compound ID
E3L018912
Internal ID
BDB018912
Molecular formula
C18H20N4O2
Molecular weight
324.384000
Exact mass
324.158626
XLogP
2.4673
TPSA
91.4400
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
ILJUMGULYIPSBL-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(-c3cccc(N)c3C=N)cc2C1
Aliases
BDBM448541 (preferred) US10696655, Example 14 (source_name) BDBM448541 (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:BDBM448541 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448541 Open - 10.7270/Q2BV7KP0
PubChem CID132181990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCOc2ccc(-c3cccc(N)c3C=N)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018912/BDB018912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018912/BDB018912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018912/BDB018912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018912/BDB018912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018912/BDB018912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448541 IC50 102 nM Moderate DOI: 10.7270/Q2BV7KP0 1