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US10206931, Example 96

E3L016219
Internal ID: BDB016219
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016219/BDB016219.sdf
Basic Properties
Compound ID
E3L016219
Internal ID
BDB016219
Molecular formula
C17H16N2O3
Molecular weight
296.326000
Exact mass
296.116092
XLogP
3.0484
TPSA
67.4300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 19700.00000000 nM
1 activity record(s) imported
InChIKey
BJIRPCHZVXAWDW-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1
Aliases
BDBM349289 (preferred) US10206931, Example 96 (source_name) BDBM349289 (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:BDBM349289 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349289 Open - 10.7270/Q2GM89FR
PubChem CID121277970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016219/BDB016219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016219/BDB016219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016219/BDB016219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016219/BDB016219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016219/BDB016219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349289 IC50 >19700 nM Low DOI: 10.7270/Q2GM89FR 1