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US10202360, Example 45

E3L015498
Internal ID: BDB015498
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015498/BDB015498.sdf
Basic Properties
Compound ID
E3L015498
Internal ID
BDB015498
Molecular formula
C22H24F2N4O4S
Molecular weight
478.521000
Exact mass
478.148633
XLogP
4.2443
TPSA
103.1800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 2750.00000000 nM
1 activity record(s) imported
InChIKey
VFTUSRYNGUNPIJ-UHFFFAOYSA-N
SMILES
CCCn1cc(-c2cc(NS(=O)(=O)C(C)C)nc(Oc3ccc(F)cc3F)n2)cc(C)c1=O
Aliases
BDBM345500 (preferred) US10202360, Example 45 (source_name) BDBM345500 (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:BDBM345500 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345500 Open - 10.7270/Q2R213HG
PubChem CID132033147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1cc(-c2cc(NS(=O)(=O)C(C)C)nc(Oc3ccc(F)cc3F)n2)cc(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015498/BDB015498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015498/BDB015498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015498/BDB015498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015498/BDB015498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015498/BDB015498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345500 IC50 2750 nM Low DOI: 10.7270/Q2R213HG 1