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US10206931, Example 22

E3L016147
Internal ID: BDB016147
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016147/BDB016147.sdf
Basic Properties
Compound ID
E3L016147
Internal ID
BDB016147
Molecular formula
C21H23N3O
Molecular weight
333.435000
Exact mass
333.184112
XLogP
5.0318
TPSA
46.0600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 252.00000000 nM
1 activity record(s) imported
InChIKey
PDZKCMANSOBGOT-CQSZACIVSA-N
SMILES
CC(C)n1ccc2cc(-c3cccc4c3N[C@H](C)CC(=O)N4)ccc21
Aliases
BDBM349215 (preferred) US10206931, Example 22 (source_name) BDBM349215 (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:BDBM349215 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349215 Open - 10.7270/Q2GM89FR
PubChem CID121271763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ccc2cc(-c3cccc4c3N[C@H](C)CC(=O)N4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016147/BDB016147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016147/BDB016147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016147/BDB016147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016147/BDB016147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016147/BDB016147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349215 IC50 252 nM Moderate DOI: 10.7270/Q2GM89FR 1