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US9763922, Example 263

E3L014922
Internal ID: BDB014922
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014922/BDB014922.sdf
Basic Properties
Compound ID
E3L014922
Internal ID
BDB014922
Molecular formula
C23H28FN7O2
Molecular weight
453.522000
Exact mass
453.228851
XLogP
3.2153
TPSA
89.2400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
CCJPPLRYQNBBEX-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1
Aliases
BDBM340737 (preferred) US9763922, Example 263 (source_name) BDBM340737 (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:BDBM340737 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340737 Open - 10.7270/Q23N25G6
PubChem CID121373436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014922/BDB014922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014922/BDB014922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014922/BDB014922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014922/BDB014922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014922/BDB014922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340737 IC50 28 nM High DOI: 10.7270/Q23N25G6 1