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US10206931, Example 100

E3L016223
Internal ID: BDB016223
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016223/BDB016223.sdf
Basic Properties
Compound ID
E3L016223
Internal ID
BDB016223
Molecular formula
C19H19NO3
Molecular weight
309.365000
Exact mass
309.136493
XLogP
3.9751
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 213.00000000 nM
1 activity record(s) imported
InChIKey
OMMNKLCYTOCXTG-YSKGHYERSA-N
SMILES
COc1ccc(/C=C/c2cccc3c2O[C@H](C)CC(=O)N3)cc1
Aliases
BDBM349293 (preferred) US10206931, Example 100 (source_name) BDBM349293 (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:BDBM349293 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349293 Open - 10.7270/Q2GM89FR
PubChem CID121271715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/c2cccc3c2O[C@H](C)CC(=O)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016223/BDB016223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016223/BDB016223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016223/BDB016223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016223/BDB016223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016223/BDB016223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349293 IC50 213 nM Moderate DOI: 10.7270/Q2GM89FR 1