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US10590075, Example 12

E3L018182
Internal ID: BDB018182
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018182/BDB018182.sdf
Basic Properties
Compound ID
E3L018182
Internal ID
BDB018182
Molecular formula
C15H14FN5O
Molecular weight
299.309000
Exact mass
299.118238
XLogP
1.7059
TPSA
73.9500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
IKUKFPCTXAIFDT-HNNXBMFYSA-N
SMILES
N#CN1CC[C@@](F)(C(=O)Nc2cnn(-c3ccccc3)c2)C1
Aliases
BDBM436069 (preferred) US10590075, Example 12 (source_name) BDBM436069 (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:BDBM436069 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM436069 Open - 10.7270/Q2280BNN
PubChem CID129301844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@@](F)(C(=O)Nc2cnn(-c3ccccc3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018182/BDB018182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018182/BDB018182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018182/BDB018182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018182/BDB018182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018182/BDB018182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM436069 IC50 5500 nM Low DOI: 10.7270/Q2280BNN 1