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BDBM50497339

E3L057839
Internal ID: BDB057839
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057839/BDB057839.sdf
Basic Properties
Compound ID
E3L057839
Internal ID
BDB057839
Molecular formula
C27H20F2N4
Molecular weight
438.481000
Exact mass
438.165603
XLogP
6.9085
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
VXFYLSFCGIVYMH-UHFFFAOYSA-N
SMILES
FC(F)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
Aliases
BDBM50497339 (preferred) 2-[2-(difluoromethyl)phenyl]-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine (source_name) BDBM50497339 (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:BDBM50497339 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497339 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057839/BDB057839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057839/BDB057839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057839/BDB057839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057839/BDB057839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057839/BDB057839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497339 IC50 1400 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1