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US11236092, Example 83

E3L023658
Internal ID: BDB023658
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB023658/BDB023658.sdf
Basic Properties
Compound ID
E3L023658
Internal ID
BDB023658
Molecular formula
C9H13N3O
Molecular weight
179.223000
Exact mass
179.105862
XLogP
0.0680
TPSA
56.1300
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QJSGPSYFYHOZNH-NHSZFOGYSA-N
SMILES
CC1C[C@@]2(CCN(C#N)C2)C(=O)N1
Aliases
BDBM535803 (preferred) US11236092, Example 83 (source_name) BDBM535803 (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:BDBM535803 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535803 Open - 10.7270/Q28P63QX
PubChem CID163407659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C[C@@]2(CCN(C#N)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023658/BDB023658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023658/BDB023658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023658/BDB023658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023658/BDB023658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023658/BDB023658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM535803 IC50 >10000 nM Low DOI: 10.7270/Q28P63QX 1