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US11247989, Example 140

E3L023966
Internal ID: BDB023966
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023966/BDB023966.sdf
Basic Properties
Compound ID
E3L023966
Internal ID
BDB023966
Molecular formula
C20H23N5O2
Molecular weight
365.437000
Exact mass
365.185175
XLogP
2.6825
TPSA
76.0400
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
JSXHUXWRIHXDFS-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4[nH]ncc34)nn2C2CCOCC2)C1
Aliases
BDBM537160 (preferred) US11247989, Example 140 (source_name) BDBM537160 (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:BDBM537160 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537160 Open - 10.7270/Q2X63R43
PubChem CID132186599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4[nH]ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023966/BDB023966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023966/BDB023966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023966/BDB023966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023966/BDB023966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023966/BDB023966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537160 IC50 44 nM High DOI: 10.7270/Q2X63R43 1