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BDBM50497363

E3L057863
Internal ID: BDB057863
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057863/BDB057863.sdf
Basic Properties
Compound ID
E3L057863
Internal ID
BDB057863
Molecular formula
C26H26N4S
Molecular weight
426.589000
Exact mass
426.187818
XLogP
6.6630
TPSA
50.7000
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
BCGFWIIBNQKEOS-UHFFFAOYSA-N
SMILES
CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1
Aliases
BDBM50497363 (preferred) 2-(2-Isopropylphenyl)-5-(methylthio)-N-(4-(pyridin-3-yl)benzyl)pyrimidin-4-amine (source_name) BDBM50497363 (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:BDBM50497363 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497363 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057863/BDB057863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057863/BDB057863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057863/BDB057863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057863/BDB057863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057863/BDB057863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497363 IC50 110 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1