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US10654853, Example 82

E3L018725
Internal ID: BDB018725
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018725/BDB018725.sdf
Basic Properties
Compound ID
E3L018725
Internal ID
BDB018725
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
2 activity record(s) imported
InChIKey
QJSGPSYFYHOZNH-UHFFFAOYSA-N
SMILES
CC1CC2(CCN(C#N)C2)C(=O)N1
Aliases
BDBM443309 (preferred) US10654853, Example 82 (source_name) BDBM443309 (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:BDBM443309 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443309 Open - 10.7270/Q21V5J02
PubChem CID137378551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC2(CCN(C#N)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018725/BDB018725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018725/BDB018725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018725/BDB018725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018725/BDB018725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018725/BDB018725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443309 IC50 >10000 nM Low DOI: 10.7270/Q21V5J02 2 source records