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US10206931, Example 285

E3L016399
Internal ID: BDB016399
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016399/BDB016399.sdf
Basic Properties
Compound ID
E3L016399
Internal ID
BDB016399
Molecular formula
C20H23N3O2
Molecular weight
337.423000
Exact mass
337.179027
XLogP
3.3328
TPSA
53.6000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 113.00000000 nM
1 activity record(s) imported
InChIKey
KIUVCNULALHMCT-CQSZACIVSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cccc(N4CCOCC4)c3)c2N1
Aliases
BDBM349477 (preferred) US10206931, Example 285 (source_name) BDBM349477 (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:BDBM349477 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349477 Open - 10.7270/Q2GM89FR
PubChem CID121278206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cccc(N4CCOCC4)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016399/BDB016399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016399/BDB016399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016399/BDB016399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016399/BDB016399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016399/BDB016399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349477 IC50 113 nM Moderate DOI: 10.7270/Q2GM89FR 1