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US11247989, Example 169

E3L023993
Internal ID: BDB023993
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023993/BDB023993.sdf
Basic Properties
Compound ID
E3L023993
Internal ID
BDB023993
Molecular formula
C25H27N5O3
Molecular weight
445.523000
Exact mass
445.211390
XLogP
3.3718
TPSA
89.3500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
ZFEICKVYTDCSGR-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc(C(=O)Nc4ccnc(C)c4)c3)nn2C2CCOC2)C1
Aliases
BDBM537189 (preferred) US11247989, Example 169 (source_name) BDBM537189 (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:BDBM537189 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537189 Open - 10.7270/Q2X63R43
PubChem CID132186843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc(C(=O)Nc4ccnc(C)c4)c3)nn2C2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023993/BDB023993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023993/BDB023993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023993/BDB023993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023993/BDB023993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023993/BDB023993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537189 IC50 59 nM High DOI: 10.7270/Q2X63R43 1