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US10654853, Example 143

E3L018785
Internal ID: BDB018785
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018785/BDB018785.sdf
Basic Properties
Compound ID
E3L018785
Internal ID
BDB018785
Molecular formula
C18H15N5O3
Molecular weight
349.350000
Exact mass
349.117489
XLogP
1.5904
TPSA
107.3500
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
GSFOZGZZBRWSKD-UHFFFAOYSA-N
SMILES
N#CN1CCC2(C1)Oc1nc(C(=O)Nc3ccccc3)ccc1NC2=O
Aliases
BDBM443370 (preferred) US10654853, Example 143 (source_name) BDBM443370 (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:BDBM443370 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443370 Open - 10.7270/Q21V5J02; 10.7270/Q28P63QX
PubChem CID137480004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC2(C1)Oc1nc(C(=O)Nc3ccccc3)ccc1NC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018785/BDB018785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018785/BDB018785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018785/BDB018785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018785/BDB018785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018785/BDB018785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443370 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443370 IC50 550 nM Moderate DOI: 10.7270/Q28P63QX 1