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US10669234, Example 92

E3L018877
Internal ID: BDB018877
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018877/BDB018877.sdf
Basic Properties
Compound ID
E3L018877
Internal ID
BDB018877
Molecular formula
C23H22N6O
Molecular weight
398.470000
Exact mass
398.185509
XLogP
3.2817
TPSA
88.9100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
COCVMGPHJWIQML-FQEVSTJZSA-N
SMILES
Cc1nnc(-c2cc(-c3ccccc3)c3c(c2)N(C(=O)[C@@H]2CCCN2C#N)CC3)[nH]1
Aliases
BDBM445148 (preferred) US10669234, Example 92 (source_name) BDBM445148 (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:BDBM445148 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445148 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-c2cc(-c3ccccc3)c3c(c2)N(C(=O)[C@@H]2CCCN2C#N)CC3)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018877/BDB018877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018877/BDB018877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018877/BDB018877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018877/BDB018877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018877/BDB018877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445148 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445148 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1