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US9763922, Example 117

E3L014795
Internal ID: BDB014795
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014795/BDB014795.sdf
Basic Properties
Compound ID
E3L014795
Internal ID
BDB014795
Molecular formula
C22H24N4O
Molecular weight
360.461000
Exact mass
360.195011
XLogP
4.0437
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
UVJJEFTXAKCGFY-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C)c4)cc3)nn2C)C1
Aliases
BDBM340588 (preferred) US9763922, Example 117 (source_name) BDBM340588 (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:BDBM340588 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340588 Open - 10.7270/Q23N25G6
PubChem CID121373239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C)c4)cc3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014795/BDB014795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014795/BDB014795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014795/BDB014795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014795/BDB014795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014795/BDB014795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340588 IC50 90 nM High DOI: 10.7270/Q23N25G6 1