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BDBM50645684

E3L065020
Internal ID: BDB065020
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB065020/BDB065020.sdf
Basic Properties
Compound ID
E3L065020
Internal ID
BDB065020
Molecular formula
C24H25N5O2
Molecular weight
415.497000
Exact mass
415.200825
XLogP
2.9769
TPSA
107.7700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
JRAIQKBXYKJLKW-UHFFFAOYSA-N
SMILES
N#Cc1ncc(C(=O)NCc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cn1
Aliases
BDBM50645684 (preferred) N-[[4-(1-adamantylcarbamoyl)phenyl]methyl]-2-cyanopyrimidine-5-carboxamide (source_name) BDBM50645684 (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:BDBM50645684 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645684 Open - 10.7270/Q2CR602S PMID: 38897928
PubChem CID177377445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncc(C(=O)NCc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065020/BDB065020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065020/BDB065020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065020/BDB065020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065020/BDB065020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065020/BDB065020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50645684 IC50 4200 nM Low DOI: 10.7270/Q2CR602S
PMID: 38897928 		1