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BDBM351941

E3L016472
Internal ID: BDB016472
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016472/BDB016472.sdf
Basic Properties
Compound ID
E3L016472
Internal ID
BDB016472
Molecular formula
C22H25N3
Molecular weight
331.463000
Exact mass
331.204848
XLogP
5.4959
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
HEBLAQPNWCDYJV-UHFFFAOYSA-N
SMILES
Cc1cccc(CNc2nc(-c3ccccc3C(C)C)ncc2C)c1
Aliases
BDBM351941 (preferred) 2-(2-Isopropylphenyl)-5-methyl-N-(3-methylbenzyl)pyrimidin-4-amine (source_name) BDBM351941 (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:BDBM351941 medium
; target=WD repeat-containing protein 48; Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM351941 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CNc2nc(-c3ccccc3C(C)C)ncc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016472/BDB016472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016472/BDB016472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016472/BDB016472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016472/BDB016472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016472/BDB016472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM351941 IC50 140 nM Moderate DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM351941 IC50 130 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1