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BDBM352023

E3L016488
Internal ID: BDB016488
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016488/BDB016488.sdf
Basic Properties
Compound ID
E3L016488
Internal ID
BDB016488
Molecular formula
C22H24N4O
Molecular weight
360.461000
Exact mass
360.195011
XLogP
4.2864
TPSA
80.9000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
SXYRESGBCGHFIU-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(C(N)=O)cc1
Aliases
BDBM352023 (preferred) 4-[[[5-Methyl-2-(2-propan-2-ylphenyl)pyrimidin-4-yl]amino]methyl]benzamide (source_name) BDBM352023 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM352023 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM352023 Open - 10.7270/Q2TF00H8
PubChem CID60167797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016488/BDB016488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016488/BDB016488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016488/BDB016488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016488/BDB016488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016488/BDB016488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352023 IC50 6800 nM Low DOI: 10.7270/Q2TF00H8 1