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US10590075, Example 14

E3L018184
Internal ID: BDB018184
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018184/BDB018184.sdf
Basic Properties
Compound ID
E3L018184
Internal ID
BDB018184
Molecular formula
C16H13FN6O
Molecular weight
324.319000
Exact mass
324.113487
XLogP
1.5776
TPSA
97.7400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
CEJYMAHZEOGZSL-MRXNPFEDSA-N
SMILES
N#Cc1ccc(-n2cnc(NC(=O)[C@@]3(F)CCN(C#N)C3)c2)cc1
Aliases
BDBM436073 (preferred) US10590075, Example 14 (source_name) BDBM436073 (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:BDBM436073 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM436073 Open - 10.7270/Q2280BNN
PubChem CID129301850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-n2cnc(NC(=O)[C@@]3(F)CCN(C#N)C3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018184/BDB018184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018184/BDB018184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018184/BDB018184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018184/BDB018184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018184/BDB018184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM436073 IC50 5500 nM Low DOI: 10.7270/Q2280BNN 1