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US11058688, Example 42

E3L021012
Internal ID: BDB021012
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021012/BDB021012.sdf
Basic Properties
Compound ID
E3L021012
Internal ID
BDB021012
Molecular formula
C19H23N3O3
Molecular weight
341.411000
Exact mass
341.173942
XLogP
2.2905
TPSA
67.5900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 4261.00000000 nM
1 activity record(s) imported
InChIKey
NPLHDZCOLIXXHX-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(C3CC3)n3c2CN(C(C)=O)CC3)cc1CO
Aliases
BDBM511341 (preferred) US11058688, Example 42 (source_name) BDBM511341 (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:BDBM511341 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511341 Open - 10.7270/Q2CC13VN
PubChem CID153436813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(C3CC3)n3c2CN(C(C)=O)CC3)cc1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021012/BDB021012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021012/BDB021012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021012/BDB021012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021012/BDB021012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021012/BDB021012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511341 IC50 4261 nM Low DOI: 10.7270/Q2CC13VN 1