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US11247989, Example 45

E3L023891
Internal ID: BDB023891
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023891/BDB023891.sdf
Basic Properties
Compound ID
E3L023891
Internal ID
BDB023891
Molecular formula
C26H28N6O2S2
Molecular weight
520.684000
Exact mass
520.171516
XLogP
4.3113
TPSA
99.0000
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1.54000000 nM
1 activity record(s) imported
InChIKey
ZHCWBVCTJXADOA-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnc(C)s5)ncc34)nn2C2CC[S+]([O-])CC2)C1
Aliases
BDBM536871 (preferred) US11247989, Example 45 (source_name) BDBM536871 (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:BDBM536871 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536871 Open - 10.7270/Q2X63R43
PubChem CID132169399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnc(C)s5)ncc34)nn2C2CC[S+]([O-])CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023891/BDB023891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023891/BDB023891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023891/BDB023891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023891/BDB023891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023891/BDB023891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536871 IC50 1.54 nM Very high DOI: 10.7270/Q2X63R43 1