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US10590075, Example 2

E3L018172
Internal ID: BDB018172
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018172/BDB018172.sdf
Basic Properties
Compound ID
E3L018172
Internal ID
BDB018172
Molecular formula
C15H13FN4OS
Molecular weight
316.361000
Exact mass
316.079410
XLogP
2.6437
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XWJPDZIVYGNBAR-UHFFFAOYSA-N
SMILES
N#CN1CCC(F)(C(=O)Nc2nc(-c3ccccc3)cs2)C1
Aliases
BDBM436053 (preferred) US10590075, Example 2 (source_name) BDBM436053 (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:BDBM436053 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM436053 Open - 10.7270/Q2280BNN
PubChem CID129285262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(F)(C(=O)Nc2nc(-c3ccccc3)cs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018172/BDB018172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018172/BDB018172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018172/BDB018172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018172/BDB018172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018172/BDB018172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM436053 IC50 5500 nM Low DOI: 10.7270/Q2280BNN 1