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BDBM699796

E3L034822
Internal ID: BDB034822
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034822/BDB034822.sdf
Basic Properties
Compound ID
E3L034822
Internal ID
BDB034822
Molecular formula
C19H19N5O2S
Molecular weight
381.461000
Exact mass
381.125946
XLogP
2.0831
TPSA
89.3300
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
UCDHMEQBKFBKBF-UHFFFAOYSA-N
SMILES
N#CN1CCC(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)C1
Aliases
BDBM699796 (preferred) N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699796 (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:BDBM699796 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699796 Open - 10.7270/Q26Q22QQ
PubChem CID118980536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034822/BDB034822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034822/BDB034822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034822/BDB034822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034822/BDB034822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034822/BDB034822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699796 IC50 100 nM High DOI: 10.7270/Q26Q22QQ 1