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US11292791, Example 440

E3L024904
Internal ID: BDB024904
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024904/BDB024904.sdf
Basic Properties
Compound ID
E3L024904
Internal ID
BDB024904
Molecular formula
C29H33N3O6
Molecular weight
519.598000
Exact mass
519.236936
XLogP
4.7763
TPSA
114.1200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 5.50000000 nM
2 activity record(s) imported
InChIKey
KIHKNKIFDMAUKT-MTHZBPONSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(O)c4cccc5c4OCC5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
Aliases
BDBM547167 (preferred) US11292791, Example 440 (source_name) BDBM547167 (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:BDBM547167 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547167 Open - 10.7270/Q2MG7SQM
PubChem CID138479662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(O)c4cccc5c4OCC5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024904/BDB024904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024904/BDB024904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024904/BDB024904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024904/BDB024904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024904/BDB024904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547167 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 2 source records