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BDBM352009

E3L016476
Internal ID: BDB016476
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016476/BDB016476.sdf
Basic Properties
Compound ID
E3L016476
Internal ID
BDB016476
Molecular formula
C21H30N4
Molecular weight
338.499000
Exact mass
338.247047
XLogP
4.3291
TPSA
41.0500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
SAUJRKOJYBJLSN-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(C)CC1
Aliases
BDBM352009 (preferred) 5-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM352009 (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:BDBM352009 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM352009 Open - 10.7270/Q2TF00H8
PubChem CID60167807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016476/BDB016476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016476/BDB016476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016476/BDB016476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016476/BDB016476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016476/BDB016476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352009 IC50 30000 nM Low DOI: 10.7270/Q2TF00H8 1