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US10669234, Example 103

E3L018881
Internal ID: BDB018881
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018881/BDB018881.sdf
Basic Properties
Compound ID
E3L018881
Internal ID
BDB018881
Molecular formula
C22H21ClN4O2
Molecular weight
408.889000
Exact mass
408.135304
XLogP
3.2012
TPSA
76.4400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
WHFKIEYBBULDCZ-IBGZPJMESA-N
SMILES
CNC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(C(=O)[C@@H]1CCCN1C#N)CC2
Aliases
BDBM445152 (preferred) US10669234, Example 103 (source_name) BDBM445152 (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:BDBM445152 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445152 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(C(=O)[C@@H]1CCCN1C#N)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018881/BDB018881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018881/BDB018881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018881/BDB018881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018881/BDB018881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018881/BDB018881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445152 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445152 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1