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US11247989, Example 147

E3L023971
Internal ID: BDB023971
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023971/BDB023971.sdf
Basic Properties
Compound ID
E3L023971
Internal ID
BDB023971
Molecular formula
C25H28N6O2
Molecular weight
444.539000
Exact mass
444.227374
XLogP
3.4836
TPSA
70.1100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 6.09000000 nM
1 activity record(s) imported
InChIKey
JPKXESJMKSFBNJ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-n3ccc4ccc(-c5cnn(C)c5)cc43)nn2C2CCOCC2)C1
Aliases
BDBM537167 (preferred) US11247989, Example 147 (source_name) BDBM537167 (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:BDBM537167 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537167 Open - 10.7270/Q2X63R43
PubChem CID132186585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-n3ccc4ccc(-c5cnn(C)c5)cc43)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023971/BDB023971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023971/BDB023971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023971/BDB023971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023971/BDB023971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023971/BDB023971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537167 IC50 6.09 nM Very high DOI: 10.7270/Q2X63R43 1