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US10696655, Example 88

E3L018975
Internal ID: BDB018975
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018975/BDB018975.sdf
Basic Properties
Compound ID
E3L018975
Internal ID
BDB018975
Molecular formula
C24H23N5O2
Molecular weight
413.481000
Exact mass
413.185175
XLogP
2.9056
TPSA
73.0200
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 258.00000000 nM
2 activity record(s) imported
InChIKey
WQXSTCJFRGEIAM-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(cc(-c3cccc4cc(-c5cnn(C)c5)ncc34)c(=O)n2C)C1
Aliases
BDBM448622 (preferred) US10696655, Example 88 (source_name) BDBM448622 (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:BDBM448622 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448622 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132169422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(cc(-c3cccc4cc(-c5cnn(C)c5)ncc34)c(=O)n2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018975/BDB018975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018975/BDB018975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018975/BDB018975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018975/BDB018975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018975/BDB018975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448622 IC50 258 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448622 IC50 258 nM Moderate DOI: 10.7270/Q2BV7KP0 1