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BDBM161106

E3L007091
Internal ID: BDB007091
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007091/BDB007091.sdf
Basic Properties
Compound ID
E3L007091
Internal ID
BDB007091
Molecular formula
C21H16F2N2OS
Molecular weight
382.435000
Exact mass
382.095141
XLogP
4.9593
TPSA
34.0300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
XPNILBRDAXGICK-UHFFFAOYSA-N
SMILES
O=C(NCc1cccs1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1
Aliases
BDBM161106 (preferred) 1-[(2,4-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)indole-5-carboxamide (source_name) BDBM161106 (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:BDBM161106 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161106 Open - 10.7270/Q2FT8JSW
PubChem CID50904170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007091/BDB007091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007091/BDB007091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007091/BDB007091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007091/BDB007091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007091/BDB007091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161106 IC50 7 nM Very high DOI: 10.7270/Q2FT8JSW 1