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US11292791, Example 403

E3L024873
Internal ID: BDB024873
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024873/BDB024873.sdf
Basic Properties
Compound ID
E3L024873
Internal ID
BDB024873
Molecular formula
C25H27N7O4
Molecular weight
489.536000
Exact mass
489.212452
XLogP
2.7100
TPSA
127.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
PMBWNAMRALGAAW-INIZCTEOSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)Nc3ccn[nH]3)c2CC[C@@H]1C
Aliases
BDBM547130 (preferred) US11292791, Example 403 (source_name) BDBM547130 (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:BDBM547130 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547130 Open - 10.7270/Q2MG7SQM
PubChem CID138479563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)Nc3ccn[nH]3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024873/BDB024873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024873/BDB024873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024873/BDB024873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024873/BDB024873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024873/BDB024873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547130 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1