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US11236092, Example 136

E3L023665
Internal ID: BDB023665
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB023665/BDB023665.sdf
Basic Properties
Compound ID
E3L023665
Internal ID
BDB023665
Molecular formula
C20H18N6O
Molecular weight
358.405000
Exact mass
358.154209
XLogP
2.3031
TPSA
86.8400
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
27 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
UFXHSSWVMMPPGX-UHFFFAOYSA-N
SMILES
Cn1ncc2c(-c3cnc4c(c3)NC(=O)C3(CCN(C#N)C3)C4)cccc21
Aliases
BDBM535856 (preferred) US11236092, Example 136 (source_name) BDBM535856 (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:BDBM535856 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535856 Open - 10.7270/Q28P63QX
PubChem CID163407698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2c(-c3cnc4c(c3)NC(=O)C3(CCN(C#N)C3)C4)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023665/BDB023665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023665/BDB023665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023665/BDB023665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023665/BDB023665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023665/BDB023665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM535856 IC50 <100 nM High DOI: 10.7270/Q28P63QX 1