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BDBM50608424

E3L063014
Internal ID: BDB063014
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB063014/BDB063014.sdf
Basic Properties
Compound ID
E3L063014
Internal ID
BDB063014
Molecular formula
C22H20Cl2N2O
Molecular weight
399.321000
Exact mass
398.095269
XLogP
5.3929
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
FXMOERHQKDDTCC-UHFFFAOYSA-N
SMILES
O=C(NCCc1ccc(Cl)cc1)c1ccc2nc3c(c(Cl)c2c1)CCCC3
Aliases
BDBM50608424 (preferred) 9-chloro-N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydroacridine-2-carboxamide (source_name) BDBM50608424 (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:BDBM50608424 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608424 Open - 10.7270/Q2BV7MVN PMID: 32092586
PubChem CID171351204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1ccc(Cl)cc1)c1ccc2nc3c(c(Cl)c2c1)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063014/BDB063014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063014/BDB063014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063014/BDB063014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063014/BDB063014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063014/BDB063014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50608424 IC50 >200000 nM Low DOI: 10.7270/Q2BV7MVN
PMID: 32092586 		1