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BDBM50632643

E3L064435
Internal ID: BDB064435
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB064435/BDB064435.sdf
Basic Properties
Compound ID
E3L064435
Internal ID
BDB064435
Molecular formula
C18H17BrClN5O2
Molecular weight
450.724000
Exact mass
449.025415
XLogP
2.7621
TPSA
96.0900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 13900.00000000 nM
1 activity record(s) imported
InChIKey
KTDDZSINHGWEKW-LNSITVRQSA-N
SMILES
O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
Aliases
BDBM50632643 (preferred) (1S,2R,5S)-5-[[6-[(3-bromophenyl)methylamino]-2-chloropurin-9-yl]methyl]cyclopent-3-ene-1,2-diol (source_name) BDBM50632643 (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:BDBM50632643 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50632643 Open - 10.1021/acs.jmedchem.2c02071 PMID: 36967575
PubChem CID172450435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064435/BDB064435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064435/BDB064435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064435/BDB064435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064435/BDB064435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064435/BDB064435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50632643 Ki 13900 nM Low DOI: 10.1021/acs.jmedchem.2c02071
PMID: 36967575 		1