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US10590075, Example 6

E3L018176
Internal ID: BDB018176
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018176/BDB018176.sdf
Basic Properties
Compound ID
E3L018176
Internal ID
BDB018176
Molecular formula
C16H15FN4OS
Molecular weight
330.388000
Exact mass
330.095060
XLogP
2.9521
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
KMMCJHZDMNJFQJ-UHFFFAOYSA-N
SMILES
Cc1nc(-c2cccc(NC(=O)C3(F)CCN(C#N)C3)c2)cs1
Aliases
BDBM436059 (preferred) US10590075, Example 6 (source_name) BDBM436059 (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:BDBM436059 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM436059 Open - 10.7270/Q2280BNN
PubChem CID137358384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2cccc(NC(=O)C3(F)CCN(C#N)C3)c2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018176/BDB018176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018176/BDB018176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018176/BDB018176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018176/BDB018176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018176/BDB018176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component
BindingDB:BDBM436059 IC50 5500 nM Low DOI: 10.7270/Q2280BNN 1