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US11247989, Example 24

E3L023871
Internal ID: BDB023871
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023871/BDB023871.sdf
Basic Properties
Compound ID
E3L023871
Internal ID
BDB023871
Molecular formula
C29H29FN6O3
Molecular weight
528.588000
Exact mass
528.228517
XLogP
3.9151
TPSA
102.2400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2.05000000 nM
1 activity record(s) imported
InChIKey
TUVOZXGYQPNWGN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2ncc3c(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)cccc3c2F)cn1
Aliases
BDBM536813 (preferred) US11247989, Example 24 (source_name) BDBM536813 (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:BDBM536813 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536813 Open - 10.7270/Q2X63R43
PubChem CID132169347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2ncc3c(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)cccc3c2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023871/BDB023871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023871/BDB023871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023871/BDB023871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023871/BDB023871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023871/BDB023871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536813 IC50 2.05 nM Very high DOI: 10.7270/Q2X63R43 1