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US10654853, Example 140

E3L018782
Internal ID: BDB018782
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018782/BDB018782.sdf
Basic Properties
Compound ID
E3L018782
Internal ID
BDB018782
Molecular formula
C21H20N6O3
Molecular weight
404.430000
Exact mass
404.159689
XLogP
2.0012
TPSA
105.3000
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
PUABPVHTYFADID-UHFFFAOYSA-N
SMILES
COCCn1ncc2c(-c3cnc4c(c3)NC(=O)C3(CCN(C#N)C3)O4)cccc21
Aliases
BDBM443367 (preferred) US10654853, Example 140 (source_name) BDBM443367 (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:BDBM443367 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443367 Open - 10.7270/Q21V5J02; 10.7270/Q28P63QX
PubChem CID137479995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1ncc2c(-c3cnc4c(c3)NC(=O)C3(CCN(C#N)C3)O4)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018782/BDB018782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018782/BDB018782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018782/BDB018782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018782/BDB018782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018782/BDB018782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443367 IC50 550 nM Moderate DOI: 10.7270/Q28P63QX 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443367 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1