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BDBM50497341

E3L057841
Internal ID: BDB057841
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057841/BDB057841.sdf
Basic Properties
Compound ID
E3L057841
Internal ID
BDB057841
Molecular formula
C27H22N4O
Molecular weight
418.500000
Exact mass
418.179361
XLogP
5.9795
TPSA
59.9300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 940.00000000 nM
1 activity record(s) imported
InChIKey
BCMNQBIJIUVNIW-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
Aliases
BDBM50497341 (preferred) 2-(2-methoxyphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine (source_name) BDBM50497341 (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:BDBM50497341 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497341 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057841/BDB057841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057841/BDB057841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057841/BDB057841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057841/BDB057841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057841/BDB057841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497341 IC50 940 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1