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BDBM50421798

E3L055562
Internal ID: BDB055562
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055562/BDB055562.sdf
Basic Properties
Compound ID
E3L055562
Internal ID
BDB055562
Molecular formula
C16H23N5
Molecular weight
285.395000
Exact mass
285.195346
XLogP
2.4199
TPSA
103.8400
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 2
Activity summary
Ki unknown 3000.00000000 nM
5 activity record(s) imported
InChIKey
KZSMXIPIEBXNOZ-UHFFFAOYSA-N
SMILES
Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1N
Aliases
BDBM50421798 (preferred) 5-[(4-Amino-3-tert-butyl-5-methylphenyl)methyl]pyrimidine-2,4-diamine (source_name) BDBM50421798 (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:BDBM50421798 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50421798 Open - 10.7270/Q2MS3XZ0 PMID: 36529937
PubChem CID13739864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055562/BDB055562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055562/BDB055562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055562/BDB055562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055562/BDB055562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055562/BDB055562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50421798 EC50 9800 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50421798 EC50 13800 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50421798 EC50 15500 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50421798 EC50 7400 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50421798 Ki 3000 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1