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US11292791, Example 108

E3L024583
Internal ID: BDB024583
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024583/BDB024583.sdf
Basic Properties
Compound ID
E3L024583
Internal ID
BDB024583
Molecular formula
C29H36N4O3
Molecular weight
488.632000
Exact mass
488.278741
XLogP
5.2479
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
JBZNLKAYZALNGC-IBGZPJMESA-N
SMILES
COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)cc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C
Aliases
BDBM546835 (preferred) US11292791, Example 108 (source_name) BDBM546835 (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:BDBM546835 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546835 Open - 10.7270/Q2MG7SQM
PubChem CID148027833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)cc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024583/BDB024583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024583/BDB024583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024583/BDB024583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024583/BDB024583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024583/BDB024583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546835 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1