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US11236092, Example 11

E3L023599
Internal ID: BDB023599
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB023599/BDB023599.sdf
Basic Properties
Compound ID
E3L023599
Internal ID
BDB023599
Molecular formula
C25H21N3O2
Molecular weight
395.462000
Exact mass
395.163377
XLogP
4.8137
TPSA
65.3600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
IPMLHQOYSBJXCR-VWLOTQADSA-N
SMILES
N#CN1CC[C@]2(Cc3cc(-c4cccc(Oc5ccccc5)c4)ccc3NC2=O)C1
Aliases
BDBM535731 (preferred) US11236092, Example 11 (source_name) BDBM535731 (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:BDBM535731 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535731 Open - 10.7270/Q28P63QX
PubChem CID163407654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@]2(Cc3cc(-c4cccc(Oc5ccccc5)c4)ccc3NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023599/BDB023599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023599/BDB023599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023599/BDB023599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023599/BDB023599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023599/BDB023599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM535731 IC50 5500 nM Low DOI: 10.7270/Q28P63QX 1