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US11236092, Example 9

E3L023597
Internal ID: BDB023597
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB023597/BDB023597.sdf
Basic Properties
Compound ID
E3L023597
Internal ID
BDB023597
Molecular formula
C20H16N4O
Molecular weight
328.375000
Exact mass
328.132411
XLogP
2.8931
TPSA
79.9200
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
IQIHWZWUMFLBRA-FQEVSTJZSA-N
SMILES
N#Cc1cccc(-c2ccc3c(c2)C[C@]2(CCN(C#N)C2)C(=O)N3)c1
Aliases
BDBM535729 (preferred) US11236092, Example 9 (source_name) BDBM535729 (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:BDBM535729 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535729 Open - 10.7270/Q28P63QX
PubChem CID163407652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(-c2ccc3c(c2)C[C@]2(CCN(C#N)C2)C(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023597/BDB023597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023597/BDB023597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023597/BDB023597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023597/BDB023597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023597/BDB023597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component
BindingDB:BDBM535729 IC50 5500 nM Low DOI: 10.7270/Q28P63QX 1