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US10654853, Example 29

E3L018673
Internal ID: BDB018673
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018673/BDB018673.sdf
Basic Properties
Compound ID
E3L018673
Internal ID
BDB018673
Molecular formula
C21H20N4O2
Molecular weight
360.417000
Exact mass
360.158626
XLogP
2.9798
TPSA
85.2300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
NANUNTDQFUVSSF-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(-c2ccc3c(c2)NC(=O)C2(CCN(C#N)C2)C3)c1
Aliases
BDBM443256 (preferred) US10654853, Example 29 (source_name) BDBM443256 (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:BDBM443256 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443256 Open - 10.7270/Q21V5J02
PubChem CID137378614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(-c2ccc3c(c2)NC(=O)C2(CCN(C#N)C2)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018673/BDB018673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018673/BDB018673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018673/BDB018673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018673/BDB018673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018673/BDB018673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443256 IC50 5500 nM Low DOI: 10.7270/Q21V5J02 1