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US11058688, Example 83

E3L021052
Internal ID: BDB021052
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021052/BDB021052.sdf
Basic Properties
Compound ID
E3L021052
Internal ID
BDB021052
Molecular formula
C27H32FN5O3
Molecular weight
493.583000
Exact mass
493.248918
XLogP
4.1804
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
NFYZPGNEBRELTJ-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3c(F)ccc4cc(C5CCOCC5)ncc34)c2C1
Aliases
BDBM511382 (preferred) US11058688, Example 83 (source_name) BDBM511382 (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:BDBM511382 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511382 Open - 10.7270/Q2CC13VN
PubChem CID139530352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3c(F)ccc4cc(C5CCOCC5)ncc34)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021052/BDB021052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021052/BDB021052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021052/BDB021052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021052/BDB021052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021052/BDB021052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511382 IC50 16 nM High DOI: 10.7270/Q2CC13VN 1