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US11292791, Example 307

E3L024777
Internal ID: BDB024777
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024777/BDB024777.sdf
Basic Properties
Compound ID
E3L024777
Internal ID
BDB024777
Molecular formula
C25H34N8O3
Molecular weight
494.600000
Exact mass
494.275387
XLogP
1.9978
TPSA
109.5500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
KFSCPHKEAWFPKV-SFHVURJKSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCN3CCNC3=O)c2CC[C@@H]1C
Aliases
BDBM547034 (preferred) US11292791, Example 307 (source_name) BDBM547034 (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:BDBM547034 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547034 Open - 10.7270/Q2MG7SQM
PubChem CID138479291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCN3CCNC3=O)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024777/BDB024777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024777/BDB024777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024777/BDB024777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024777/BDB024777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024777/BDB024777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547034 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1