< Back to small molecule database

BDBM50632635

E3L064427
Internal ID: BDB064427
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB064427/BDB064427.sdf
Basic Properties
Compound ID
E3L064427
Internal ID
BDB064427
Molecular formula
C19H19BrClN5O2
Molecular weight
464.751000
Exact mass
463.041065
XLogP
2.8420
TPSA
96.0900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
Ki unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
QOXYNSJNXXZEKN-HGYYMRRCSA-N
SMILES
O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
Aliases
BDBM50632635 (preferred) (1R,2R,3S,4S,5S)-4-[[6-[(3-bromophenyl)methylamino]-2-chloropurin-9-yl]methyl]bicyclo[3.1.0]hexane-2,3-diol (source_name) BDBM50632635 (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:BDBM50632635 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50632635 Open - 10.1021/acs.jmedchem.2c02071 PMID: 36967575
PubChem CID172471471 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@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064427/BDB064427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064427/BDB064427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064427/BDB064427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064427/BDB064427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064427/BDB064427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50632635 Ki 6100 nM Low DOI: 10.1021/acs.jmedchem.2c02071
PMID: 36967575 		1