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BDBM50497336

E3L057836
Internal ID: BDB057836
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057836/BDB057836.sdf
Basic Properties
Compound ID
E3L057836
Internal ID
BDB057836
Molecular formula
C25H25N5
Molecular weight
395.510000
Exact mass
395.210996
XLogP
5.5233
TPSA
76.7200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
SZMHCJBFPGPDTJ-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3cccnc3)cc2)n1
Aliases
BDBM50497336 (preferred) 2-(2-propan-2-ylphenyl)-4-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine (source_name) BDBM50497336 (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:BDBM50497336 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497336 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3cccnc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057836/BDB057836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057836/BDB057836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057836/BDB057836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057836/BDB057836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057836/BDB057836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497336 IC50 310 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1