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US11292791, Example 214

E3L024689
Internal ID: BDB024689
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024689/BDB024689.sdf
Basic Properties
Compound ID
E3L024689
Internal ID
BDB024689
Molecular formula
C29H32N4O4
Molecular weight
500.599000
Exact mass
500.242356
XLogP
5.6096
TPSA
108.4500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
CEESSOFBPVKPRC-YDWJEQILSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@H]3CCC[C@H](C#N)C3)c2CC[C@@H]1C
Aliases
BDBM546941 (preferred) US11292791, Example 214 (source_name) BDBM546941 (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:BDBM546941 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546941 Open - 10.7270/Q2MG7SQM
PubChem CID164514160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@H]3CCC[C@H](C#N)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024689/BDB024689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024689/BDB024689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024689/BDB024689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024689/BDB024689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024689/BDB024689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546941 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 1