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BDBM161101

E3L007086
Internal ID: BDB007086
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007086/BDB007086.sdf
Basic Properties
Compound ID
E3L007086
Internal ID
BDB007086
Molecular formula
C24H19BrF2N2O
Molecular weight
469.329000
Exact mass
468.064882
XLogP
6.2213
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
MODPXTHGDAFMRM-OAHLLOKOSA-N
SMILES
C[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccc(Br)cc1
Aliases
BDBM161101 (preferred) N-[(1R)-1-(4-bromophenyl)ethyl]-1-[(2,4-difluorophenyl)methyl]indole-5-carboxamide (source_name) BDBM161101 (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:BDBM161101 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161101 Open - 10.7270/Q2FT8JSW
PubChem CID50904181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007086/BDB007086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007086/BDB007086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007086/BDB007086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007086/BDB007086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007086/BDB007086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161101 IC50 9 nM Very high DOI: 10.7270/Q2FT8JSW 1