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US11292791, Example 163

E3L024638
Internal ID: BDB024638
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024638/BDB024638.sdf
Basic Properties
Compound ID
E3L024638
Internal ID
BDB024638
Molecular formula
C29H35N3O5
Molecular weight
505.615000
Exact mass
505.257671
XLogP
5.0783
TPSA
104.8900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
ZJMMUZVTMRQJEC-KLJZETAQSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C[C@@H](C(=O)O)c4ccccc4)n3[C@@H]3CCC[C@@H](CO)C3)c2CC[C@@H]1C
Aliases
BDBM546890 (preferred) US11292791, Example 163 (source_name) BDBM546890 (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:BDBM546890 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546890 Open - 10.7270/Q2MG7SQM
PubChem CID164514109 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](CO)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024638/BDB024638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024638/BDB024638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024638/BDB024638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024638/BDB024638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024638/BDB024638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546890 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 1