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BDBM161113

E3L007097
Internal ID: BDB007097
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007097/BDB007097.sdf
Basic Properties
Compound ID
E3L007097
Internal ID
BDB007097
Molecular formula
C25H20F2N2O
Molecular weight
402.444000
Exact mass
402.154370
XLogP
5.2537
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 6700.00000000 nM
1 activity record(s) imported
InChIKey
FCDDSRNKKNDFIA-JTHBVZDNSA-N
SMILES
O=C(N[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1
Aliases
BDBM161113 (preferred) 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]indole-5-carboxamide (source_name) BDBM161113 (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:BDBM161113 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161113 Open - 10.7270/Q2FT8JSW
PubChem CID50904174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007097/BDB007097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007097/BDB007097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007097/BDB007097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007097/BDB007097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007097/BDB007097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161113 IC50 6700 nM Low DOI: 10.7270/Q2FT8JSW 1