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US10654853, Example 138

E3L018780
Internal ID: BDB018780
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018780/BDB018780.sdf
Basic Properties
Compound ID
E3L018780
Internal ID
BDB018780
Molecular formula
C18H17N5O3
Molecular weight
351.366000
Exact mass
351.133139
XLogP
1.7171
TPSA
100.3700
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LXBSTCDUYMGEOO-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c(C)n1
Aliases
BDBM443365 (preferred) US10654853, Example 138 (source_name) BDBM443365 (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:BDBM443365 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443365 Open - 10.7270/Q21V5J02
PubChem CID137480017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018780/BDB018780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018780/BDB018780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018780/BDB018780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018780/BDB018780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018780/BDB018780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component
BindingDB:BDBM443365 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1