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US10654853, Example 127

E3L018769
Internal ID: BDB018769
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018769/BDB018769.sdf
Basic Properties
Compound ID
E3L018769
Internal ID
BDB018769
Molecular formula
C27H24N4O2
Molecular weight
436.515000
Exact mass
436.189926
XLogP
3.9514
TPSA
85.2300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
JIEOYVVPGAVNRA-UHFFFAOYSA-N
SMILES
N#CN1CCC2(Cc3cc(-c4ccc(C(=O)NCc5ccccc5)cc4)ccc3NC2=O)C1
Aliases
BDBM443354 (preferred) US10654853, Example 127 (source_name) BDBM443354 (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:BDBM443354 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443354 Open - 10.7270/Q21V5J02; 10.7270/Q28P63QX
PubChem CID137479948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC2(Cc3cc(-c4ccc(C(=O)NCc5ccccc5)cc4)ccc3NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018769/BDB018769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018769/BDB018769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018769/BDB018769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018769/BDB018769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018769/BDB018769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443354 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443354 IC50 550 nM Moderate DOI: 10.7270/Q28P63QX 1