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BDBM50085589

E3L045547
Internal ID: BDB045547
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045547/BDB045547.sdf
Basic Properties
Compound ID
E3L045547
Internal ID
BDB045547
Molecular formula
C25H22N2O4S
Molecular weight
446.528000
Exact mass
446.130028
XLogP
4.8293
TPSA
83.9100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
LIMZNSBJVOABTB-YZSQISJMSA-N
SMILES
O=c1[nH]c(O)c(Cc2ccc(OCCO/N=C/c3ccc(-c4ccccc4)cc3)cc2)s1
Aliases
BDBM50085589 (preferred) Biphenyl-4-carbaldehyde O-{2-[4-(2,4-dioxo-thiazolidin-5-ylmethyl)-phenoxy]-ethyl}-oxime (source_name) BDBM50085589 (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:BDBM50085589 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085589 Open - 10.1016/s0960-894x(00)00003-2; 10.1007/s00044-010-9428-9 PMID: 10714503
PubChem CID91931272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(O)c(Cc2ccc(OCCO/N=C/c3ccc(-c4ccccc4)cc3)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045547/BDB045547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045547/BDB045547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045547/BDB045547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045547/BDB045547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045547/BDB045547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085589 EC50 >100000 nM Low DOI: 10.1007/s00044-010-9428-9 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085589 EC50 >100000 nM Low DOI: 10.1016/s0960-894x(00)00003-2
PMID: 10714503 		1