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US11058688, Example 85

E3L021054
Internal ID: BDB021054
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021054/BDB021054.sdf
Basic Properties
Compound ID
E3L021054
Internal ID
BDB021054
Molecular formula
C26H29F2N5O2
Molecular weight
481.547000
Exact mass
481.228932
XLogP
4.6600
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
FWUWNCOHTFYCOV-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3cccc4cc(C5CCOCC5)ncc34)c2C1
Aliases
BDBM511384 (preferred) US11058688, Example 85 (source_name) BDBM511384 (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:BDBM511384 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511384 Open - 10.7270/Q2CC13VN
PubChem CID139530354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3cccc4cc(C5CCOCC5)ncc34)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021054/BDB021054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021054/BDB021054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021054/BDB021054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021054/BDB021054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021054/BDB021054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511384 IC50 15 nM High DOI: 10.7270/Q2CC13VN 1