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BDBM50497334

E3L057834
Internal ID: BDB057834
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057834/BDB057834.sdf
Basic Properties
Compound ID
E3L057834
Internal ID
BDB057834
Molecular formula
C27H24N4O
Molecular weight
420.516000
Exact mass
420.195011
XLogP
6.6873
TPSA
63.8400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
CTWJXIOHGJUZQD-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2occc2n1
Aliases
BDBM50497334 (preferred) 2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]furo[3,2-d]pyrimidin-4-amine (source_name) BDBM50497334 (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:BDBM50497334 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497334 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2occc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057834/BDB057834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057834/BDB057834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057834/BDB057834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057834/BDB057834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057834/BDB057834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497334 IC50 80 nM High DOI: 10.1021/jm5010495
PMID: 25229643 		1