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BDBM50497332

E3L057832
Internal ID: BDB057832
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057832/BDB057832.sdf
Basic Properties
Compound ID
E3L057832
Internal ID
BDB057832
Molecular formula
C27H25N5
Molecular weight
419.532000
Exact mass
419.210996
XLogP
6.1938
TPSA
55.1100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
OTODRSSJKMGASR-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2cccn2n1
Aliases
BDBM50497332 (preferred) 2-(2-Isopropylphenyl)-N-(4-(pyridin-3-yl)benzyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (source_name) BDBM50497332 (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:BDBM50497332 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497332 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167856 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)c2cccn2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057832/BDB057832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057832/BDB057832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057832/BDB057832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057832/BDB057832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057832/BDB057832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497332 IC50 260 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1