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US10654853, Example 40

E3L018684
Internal ID: BDB018684
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018684/BDB018684.sdf
Basic Properties
Compound ID
E3L018684
Internal ID
BDB018684
Molecular formula
C21H18N4OS
Molecular weight
374.469000
Exact mass
374.120132
XLogP
3.9395
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BXSJRMRPWOXVHC-UHFFFAOYSA-N
SMILES
Cc1nc2cc(-c3ccc4c(c3)NC(=O)C3(CCN(C#N)C3)C4)ccc2s1
Aliases
BDBM443267 (preferred) US10654853, Example 40 (source_name) BDBM443267 (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:BDBM443267 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443267 Open - 10.7270/Q21V5J02
PubChem CID137378550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(-c3ccc4c(c3)NC(=O)C3(CCN(C#N)C3)C4)ccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018684/BDB018684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018684/BDB018684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018684/BDB018684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018684/BDB018684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018684/BDB018684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443267 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1