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BDBM50370847

E3L054310
Internal ID: BDB054310
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054310/BDB054310.sdf
Basic Properties
Compound ID
E3L054310
Internal ID
BDB054310
Molecular formula
C25H21ClN2O4
Molecular weight
448.906000
Exact mass
448.118985
XLogP
4.8260
TPSA
91.4200
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 6860.00000000 nM
1 activity record(s) imported
InChIKey
XKLQDWYXBTYWLA-UHFFFAOYSA-N
SMILES
O=C(NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O)c1ccc(Cl)cc1
Aliases
BDBM50370847 (preferred) 2-[(4-chlorobenzoyl)amino]-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid (source_name) BDBM50370847 (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:BDBM50370847 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50370847 Open - 10.1016/j.bmcl.2006.06.093 PMID: 17010604
PubChem CID16049817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054310/BDB054310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054310/BDB054310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054310/BDB054310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054310/BDB054310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054310/BDB054310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50370847 Kd 6860 nM Low DOI: 10.1016/j.bmcl.2006.06.093
PMID: 17010604 		1