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US11292791, Example 717

E3L025123
Internal ID: BDB025123
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025123/BDB025123.sdf
Basic Properties
Compound ID
E3L025123
Internal ID
BDB025123
Molecular formula
C29H34N4O5
Molecular weight
518.614000
Exact mass
518.252920
XLogP
4.9852
TPSA
113.7600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
WMENZUMRMQLXMX-AAHMRVMESA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(NC(C)=O)c4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
Aliases
BDBM547444 (preferred) US11292791, Example 717 (source_name) BDBM547444 (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:BDBM547444 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547444 Open - 10.7270/Q2MG7SQM
PubChem CID138479332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(NC(C)=O)c4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025123/BDB025123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025123/BDB025123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025123/BDB025123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025123/BDB025123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025123/BDB025123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547444 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 2 source records