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US11292791, Example 136

E3L024611
Internal ID: BDB024611
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024611/BDB024611.sdf
Basic Properties
Compound ID
E3L024611
Internal ID
BDB024611
Molecular formula
C22H25N3O5
Molecular weight
411.458000
Exact mass
411.179421
XLogP
3.3733
TPSA
121.9600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
ONVJDOCSHPIPST-BBRMVZONSA-N
SMILES
COC(=O)N1c2ccc(NC(=O)C[C@H](C(=O)O)c3ccccc3)c(N)c2CC[C@@H]1C
Aliases
BDBM546863 (preferred) US11292791, Example 136 (source_name) BDBM546863 (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:BDBM546863 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546863 Open - 10.7270/Q2MG7SQM
PubChem CID164514088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc(NC(=O)C[C@H](C(=O)O)c3ccccc3)c(N)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024611/BDB024611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024611/BDB024611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024611/BDB024611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024611/BDB024611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024611/BDB024611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546863 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1