< Back to small molecule database

US10654853, Example 125

E3L018767
Internal ID: BDB018767
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018767/BDB018767.sdf
Basic Properties
Compound ID
E3L018767
Internal ID
BDB018767
Molecular formula
C20H15ClF3N3O2
Molecular weight
421.806000
Exact mass
421.080489
XLogP
4.5734
TPSA
65.3600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
3 activity record(s) imported
InChIKey
XOVJWWGPMBQSLT-UHFFFAOYSA-N
SMILES
N#CN1CCC2(Cc3cc(-c4cc(OC(F)(F)F)ccc4Cl)ccc3NC2=O)C1
Aliases
BDBM443352 (preferred) US10654853, Example 125 (source_name) BDBM443352 (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:BDBM443352 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443352 Open - 10.7270/Q21V5J02; 10.7270/Q28P63QX
PubChem CID137479934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC2(Cc3cc(-c4cc(OC(F)(F)F)ccc4Cl)ccc3NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018767/BDB018767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018767/BDB018767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018767/BDB018767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018767/BDB018767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018767/BDB018767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443352 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443352 IC50 550 nM Moderate DOI: 10.7270/Q28P63QX 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443352 IC50 5500 nM Low DOI: 10.7270/Q28P63QX 1