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US10206931, Example 18

E3L016143
Internal ID: BDB016143
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016143/BDB016143.sdf
Basic Properties
Compound ID
E3L016143
Internal ID
BDB016143
Molecular formula
C19H20N2O2
Molecular weight
308.381000
Exact mass
308.152478
XLogP
4.0082
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 174.00000000 nM
1 activity record(s) imported
InChIKey
VFGAZOHIZUHRFQ-YSKGHYERSA-N
SMILES
COc1ccc(/C=C/c2cccc3c2N[C@H](C)CC(=O)N3)cc1
Aliases
BDBM349211 (preferred) US10206931, Example 18 (source_name) BDBM349211 (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:BDBM349211 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349211 Open - 10.7270/Q2GM89FR
PubChem CID121277983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/c2cccc3c2N[C@H](C)CC(=O)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016143/BDB016143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016143/BDB016143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016143/BDB016143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016143/BDB016143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016143/BDB016143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349211 IC50 174 nM Moderate DOI: 10.7270/Q2GM89FR 1