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BDBM50497331

E3L057831
Internal ID: BDB057831
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057831/BDB057831.sdf
Basic Properties
Compound ID
E3L057831
Internal ID
BDB057831
Molecular formula
C27H27N5
Molecular weight
421.548000
Exact mass
421.226646
XLogP
5.5443
TPSA
62.7300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
SAZGHJZILRCDKD-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CNC2
Aliases
BDBM50497331 (preferred) 2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (source_name) BDBM50497331 (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:BDBM50497331 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497331 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057831/BDB057831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057831/BDB057831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057831/BDB057831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057831/BDB057831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057831/BDB057831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497331 IC50 2900 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1