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BDBM147438

E3L006547
Internal ID: BDB006547
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006547/BDB006547.sdf
Basic Properties
Compound ID
E3L006547
Internal ID
BDB006547
Molecular formula
C34H32N2O5S
Molecular weight
580.706000
Exact mass
580.203193
XLogP
6.5661
TPSA
105.4700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
BKKFJLQXWHWJPS-JOCHJYFZSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12
Aliases
BDBM147438 (preferred) 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147438 (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:BDBM147438 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147438 Open - 10.7270/Q2X63KNR
PubChem CID71074841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006547/BDB006547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006547/BDB006547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006547/BDB006547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006547/BDB006547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006547/BDB006547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147438 IC50 11 nM High DOI: 10.7270/Q2X63KNR 1