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US10590075, Example 23

E3L018193
Internal ID: BDB018193
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018193/BDB018193.sdf
Basic Properties
Compound ID
E3L018193
Internal ID
BDB018193
Molecular formula
C17H16FN5O2S
Molecular weight
373.413000
Exact mass
373.100874
XLogP
2.0033
TPSA
98.1200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BOUYJCIWJJKRGE-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc(-c2cnc(NC(=O)C3(F)CCN(C#N)C3)s2)c1
Aliases
BDBM436090 (preferred) US10590075, Example 23 (source_name) BDBM436090 (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:BDBM436090 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM436090 Open - 10.7270/Q2280BNN
PubChem CID129285187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(-c2cnc(NC(=O)C3(F)CCN(C#N)C3)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018193/BDB018193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018193/BDB018193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018193/BDB018193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018193/BDB018193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018193/BDB018193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM436090 IC50 550 nM Moderate DOI: 10.7270/Q2280BNN 1