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BDBM50503128

E3L058111
Internal ID: BDB058111
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058111/BDB058111.sdf
Basic Properties
Compound ID
E3L058111
Internal ID
BDB058111
Molecular formula
C29H22ClFN4O3
Molecular weight
528.971000
Exact mass
528.136446
XLogP
6.1427
TPSA
85.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
EC50 unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
YMJQPWIALYBIJM-MFKUBSTISA-N
SMILES
C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
Aliases
BDBM50503128 (preferred) BDBM50503128 (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:BDBM50503128 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503128 Open - 10.1016/j.bmc.2019.115122 PMID: 31623970
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058111/BDB058111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058111/BDB058111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058111/BDB058111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058111/BDB058111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058111/BDB058111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503128 EC50 2.5 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503128 EC50 4.2 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1