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BDBM50497357

E3L057857
Internal ID: BDB057857
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057857/BDB057857.sdf
Basic Properties
Compound ID
E3L057857
Internal ID
BDB057857
Molecular formula
C23H27N5
Molecular weight
373.504000
Exact mass
373.226646
XLogP
4.5187
TPSA
53.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 21700.00000000 nM
1 activity record(s) imported
InChIKey
JGXLDSUKBYSMGK-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CN(c2cccnc2)C1
Aliases
BDBM50497357 (preferred) 5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylazetidin-3-yl)methyl]pyrimidin-4-amine (source_name) BDBM50497357 (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:BDBM50497357 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497357 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CN(c2cccnc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057857/BDB057857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057857/BDB057857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057857/BDB057857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057857/BDB057857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057857/BDB057857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497357 IC50 21700 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1