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US11292791, Example 472

E3L024931
Internal ID: BDB024931
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024931/BDB024931.sdf
Basic Properties
Compound ID
E3L024931
Internal ID
BDB024931
Molecular formula
C28H33N3O6
Molecular weight
507.587000
Exact mass
507.236936
XLogP
4.8500
TPSA
114.1200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.50000000 nM
2 activity record(s) imported
InChIKey
OTKHTWOKGSLJOV-MTHZBPONSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(O)c4cccc(OC)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
Aliases
BDBM547199 (preferred) US11292791, Example 472 (source_name) BDBM547199 (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:BDBM547199 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547199 Open - 10.7270/Q2MG7SQM
PubChem CID138478851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(O)c4cccc(OC)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024931/BDB024931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024931/BDB024931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024931/BDB024931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024931/BDB024931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024931/BDB024931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547199 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 2 source records