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BDBM50421799

E3L055563
Internal ID: BDB055563
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055563/BDB055563.sdf
Basic Properties
Compound ID
E3L055563
Internal ID
BDB055563
Molecular formula
C17H25N5
Molecular weight
299.422000
Exact mass
299.210996
XLogP
3.0608
TPSA
103.8400
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
EC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
MXXZIOROTLECGR-UHFFFAOYSA-N
SMILES
CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
Aliases
BDBM50421799 (preferred) 5-[[4-Amino-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine (source_name) BDBM50421799 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50421799 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50421799 Open - 10.7270/Q2MS3XZ0 PMID: 36529937
PubChem CID13739862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055563/BDB055563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055563/BDB055563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055563/BDB055563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055563/BDB055563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055563/BDB055563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50421799 EC50 >30000 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1