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US10654853, Example 98

E3L018740
Internal ID: BDB018740
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018740/BDB018740.sdf
Basic Properties
Compound ID
E3L018740
Internal ID
BDB018740
Molecular formula
C20H19N5O2
Molecular weight
361.405000
Exact mass
361.153875
XLogP
1.7760
TPSA
98.1200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 550.00000000 nM
3 activity record(s) imported
InChIKey
XLGFQPFROQWIMH-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2ccc3c(c2)CC2(CCN(C#N)C2)C(=O)N3)cn1
Aliases
BDBM443325 (preferred) US10654853, Example 98 (source_name) BDBM443325 (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:BDBM443325 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443325 Open - 10.7270/Q21V5J02; 10.7270/Q28P63QX
PubChem CID137378578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2ccc3c(c2)CC2(CCN(C#N)C2)C(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018740/BDB018740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018740/BDB018740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018740/BDB018740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018740/BDB018740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018740/BDB018740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443325 IC50 550 nM Moderate DOI: 10.7270/Q28P63QX 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443325 IC50 5500 nM Low DOI: 10.7270/Q28P63QX 1
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM443325 IC50 550 nM Moderate DOI: 10.7270/Q21V5J02 1