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BDBM351934

E3L016471
Internal ID: BDB016471
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016471/BDB016471.sdf
Basic Properties
Compound ID
E3L016471
Internal ID
BDB016471
Molecular formula
C28H29N3
Molecular weight
407.561000
Exact mass
407.236148
XLogP
7.1629
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
ZNJXHHPWNNHGRG-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccccc2C(C)C)nc(NCc2ccc(-c3ccccc3)cc2)c1C
Aliases
BDBM351934 (preferred) 5,6-dimethyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM351934 (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:BDBM351934 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM351934 Open - 10.7270/Q2TF00H8
PubChem CID139208034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccccc2C(C)C)nc(NCc2ccc(-c3ccccc3)cc2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016471/BDB016471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016471/BDB016471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016471/BDB016471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016471/BDB016471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016471/BDB016471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM351934 IC50 140 nM Moderate DOI: 10.7270/Q2TF00H8 1