< Back to small molecule database

US10654853, Example 1

E3L018645
Internal ID: BDB018645
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018645/BDB018645.sdf
Basic Properties
Compound ID
E3L018645
Internal ID
BDB018645
Molecular formula
C13H13N3O
Molecular weight
227.267000
Exact mass
227.105862
XLogP
1.3544
TPSA
56.1300
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
KZOIOGWZQUKLLJ-UHFFFAOYSA-N
SMILES
N#CN1CCC2(Cc3ccccc3NC2=O)C1
Aliases
BDBM443219 (preferred) US10654853, Example 1 (source_name) BDBM443219 (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:BDBM443219 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443219 Open - 10.7270/Q21V5J02; 10.7270/Q28P63QX
PubChem CID137378609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC2(Cc3ccccc3NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018645/BDB018645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018645/BDB018645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018645/BDB018645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018645/BDB018645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018645/BDB018645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443219 IC50 5500 nM Low DOI: 10.7270/Q21V5J02 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443219 IC50 5500 nM Low DOI: 10.7270/Q28P63QX 1