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US10654853, Example 32

E3L018676
Internal ID: BDB018676
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018676/BDB018676.sdf
Basic Properties
Compound ID
E3L018676
Internal ID
BDB018676
Molecular formula
C23H24N4O4S
Molecular weight
452.536000
Exact mass
452.151826
XLogP
2.0423
TPSA
102.7400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
UIMBORCBJIEWFU-UHFFFAOYSA-N
SMILES
N#CN1CCC2(Cc3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc3NC2=O)C1
Aliases
BDBM443259 (preferred) US10654853, Example 32 (source_name) BDBM443259 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6GQQ9 OTUD7B;ZA20D1
OTU domain-containing protein 7B (EC 3.4.19.12) (Cellular zinc finger anti-NF-kappa-B protein) (Cezanne) (Zinc finger A20 domain-containing protein 1) (Zinc finger protein Cezanne)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM443259 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443259 Open - 10.7270/Q21V5J02
PubChem CID137479998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC2(Cc3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc3NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018676/BDB018676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018676/BDB018676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018676/BDB018676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018676/BDB018676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018676/BDB018676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443259 IC50 5500 nM Low DOI: 10.7270/Q21V5J02 1