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US10206931, Example 155

E3L016272
Internal ID: BDB016272
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016272/BDB016272.sdf
Basic Properties
Compound ID
E3L016272
Internal ID
BDB016272
Molecular formula
C19H18N2O2
Molecular weight
306.365000
Exact mass
306.136828
XLogP
3.9548
TPSA
43.2600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 186.00000000 nM
1 activity record(s) imported
InChIKey
HVMOCLOBKVZTJL-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cn(C)c4ccccc34)c2O1
Aliases
BDBM349347 (preferred) US10206931, Example 155 (source_name) BDBM349347 (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:BDBM349347 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349347 Open - 10.7270/Q2GM89FR
PubChem CID121277985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cn(C)c4ccccc34)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016272/BDB016272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016272/BDB016272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016272/BDB016272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016272/BDB016272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016272/BDB016272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349347 IC50 186 nM Moderate DOI: 10.7270/Q2GM89FR 1