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US11020380, Example 246

E3L020909
Internal ID: BDB020909
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020909/BDB020909.sdf
Basic Properties
Compound ID
E3L020909
Internal ID
BDB020909
Molecular formula
C26H24N4O3
Molecular weight
440.503000
Exact mass
440.184841
XLogP
4.3563
TPSA
82.0700
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2750.00000000 nM
1 activity record(s) imported
InChIKey
AHZRNAIKZIPABC-UHFFFAOYSA-N
SMILES
CCc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc(OC)c1OC
Aliases
BDBM499557 (preferred) US11020380, Example 246 (source_name) BDBM499557 (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:BDBM499557 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM499557 Open - 10.7270/Q2Z03C91
PubChem CID146627189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020909/BDB020909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020909/BDB020909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020909/BDB020909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020909/BDB020909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020909/BDB020909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM499557 IC50 2750 nM Low DOI: 10.7270/Q2Z03C91 1