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US11319287, Example 70

E3L025679
Internal ID: BDB025679
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB025679/BDB025679.sdf
Basic Properties
Compound ID
E3L025679
Internal ID
BDB025679
Molecular formula
C28H29N5O4
Molecular weight
499.571000
Exact mass
499.221954
XLogP
3.6183
TPSA
100.6900
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
DEONVMQTIFZVEA-VWLOTQADSA-N
SMILES
CCOC(=O)c1c(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C#N)cnn1Cc1ccc(OC)cc1
Aliases
BDBM553015 (preferred) US11319287, Example 70 (source_name) BDBM553015 (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:BDBM553015 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553015 Open - 10.7270/Q2CN774X
PubChem CID124197557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C#N)cnn1Cc1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025679/BDB025679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025679/BDB025679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025679/BDB025679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025679/BDB025679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025679/BDB025679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM553015 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1