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US10669234, Example 88

E3L018873
Internal ID: BDB018873
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018873/BDB018873.sdf
Basic Properties
Compound ID
E3L018873
Internal ID
BDB018873
Molecular formula
C25H23N5O2
Molecular weight
425.492000
Exact mass
425.185175
XLogP
3.0960
TPSA
89.3300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
FDMMUQYTSILOPR-QFIPXVFZSA-N
SMILES
CNC(=O)c1cc(-c2ccc3ncccc3c2)c2c(c1)N(C(=O)[C@@H]1CCCN1C#N)CC2
Aliases
BDBM445144 (preferred) US10669234, Example 88 (source_name) BDBM445144 (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:BDBM445144 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445144 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2ccc3ncccc3c2)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/BDB018873/BDB018873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018873/BDB018873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018873/BDB018873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018873/BDB018873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018873/BDB018873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445144 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445144 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1