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US10669234, Example 117

E3L018889
Internal ID: BDB018889
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018889/BDB018889.sdf
Basic Properties
Compound ID
E3L018889
Internal ID
BDB018889
Molecular formula
C21H19N5O
Molecular weight
357.417000
Exact mass
357.158960
XLogP
3.0645
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
CRINRUDDKSBHIM-IBGZPJMESA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3ccnc4[nH]ccc34)cccc21
Aliases
BDBM445160 (preferred) US10669234, Example 117 (source_name) BDBM445160 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM445160 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445160 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3ccnc4[nH]ccc34)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018889/BDB018889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018889/BDB018889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018889/BDB018889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018889/BDB018889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018889/BDB018889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445160 IC50 <100 nM High DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445160 IC50 <100 nM High DOI: 10.7270/Q2CN774X 1