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US10654853, Example 84

E3L018726
Internal ID: BDB018726
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018726/BDB018726.sdf
Basic Properties
Compound ID
E3L018726
Internal ID
BDB018726
Molecular formula
C14H15N3O
Molecular weight
241.294000
Exact mass
241.121512
XLogP
1.4208
TPSA
56.1300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NSGFJJKNIQRTHW-UHFFFAOYSA-N
SMILES
N#CN1CCC2(CC(c3ccccc3)NC2=O)C1
Aliases
BDBM443311 (preferred) US10654853, Example 84 (source_name) BDBM443311 (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:BDBM443311 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443311 Open - 10.7270/Q21V5J02
PubChem CID137479984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC2(CC(c3ccccc3)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018726/BDB018726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018726/BDB018726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018726/BDB018726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018726/BDB018726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018726/BDB018726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443311 IC50 >10000 nM Low DOI: 10.7270/Q21V5J02 1