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US10696655, Example 109

E3L018996
Internal ID: BDB018996
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018996/BDB018996.sdf
Basic Properties
Compound ID
E3L018996
Internal ID
BDB018996
Molecular formula
C20H24N2O2
Molecular weight
324.424000
Exact mass
324.183778
XLogP
3.7582
TPSA
41.5700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 273.00000000 nM
2 activity record(s) imported
InChIKey
SQKACLSXGRNWPE-UHFFFAOYSA-N
SMILES
CCc1cc(-c2ccccc2C)cc2c1OCCN(C(=O)NC)C2
Aliases
BDBM448643 (preferred) US10696655, Example 109 (source_name) BDBM448643 (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:BDBM448643 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448643 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(-c2ccccc2C)cc2c1OCCN(C(=O)NC)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018996/BDB018996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018996/BDB018996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018996/BDB018996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018996/BDB018996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018996/BDB018996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448643 IC50 273 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448643 IC50 273 nM Moderate DOI: 10.7270/Q2BV7KP0 1