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BDBM161156

E3L007136
Internal ID: BDB007136
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007136/BDB007136.sdf
Basic Properties
Compound ID
E3L007136
Internal ID
BDB007136
Molecular formula
C33H37ClN2O4
Molecular weight
561.122000
Exact mass
560.244185
XLogP
7.6002
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
VFKLWVWYBVKXTA-UNMCSNQZSA-N
SMILES
Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
Aliases
BDBM161156 (preferred) (S)-2-(3-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-4-chlorophenoxy)propanoic acid (source_name) BDBM161156 (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:BDBM161156 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161156 Open - 10.7270/Q2FT8JSW
PubChem CID71074932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007136/BDB007136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007136/BDB007136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007136/BDB007136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007136/BDB007136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007136/BDB007136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161156 IC50 0.2 nM Very high DOI: 10.7270/Q2FT8JSW 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161156 IC50 151 nM Moderate DOI: 10.7270/Q2FT8JSW 1