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US10669234, Example 87

E3L018872
Internal ID: BDB018872
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018872/BDB018872.sdf
Basic Properties
Compound ID
E3L018872
Internal ID
BDB018872
Molecular formula
C24H26N4O2
Molecular weight
402.498000
Exact mass
402.205576
XLogP
3.1102
TPSA
76.4400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
YBGZJESLGRCDEE-NRFANRHFSA-N
SMILES
CCc1cccc(-c2cc(C(=O)NC)cc3c2CCN3C(=O)[C@@H]2CCCN2C#N)c1
Aliases
BDBM445143 (preferred) US10669234, Example 87 (source_name) BDBM445143 (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:BDBM445143 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445143 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2cc(C(=O)NC)cc3c2CCN3C(=O)[C@@H]2CCCN2C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018872/BDB018872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018872/BDB018872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018872/BDB018872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018872/BDB018872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018872/BDB018872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445143 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445143 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1