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BDBM50243976

E3L049561
Internal ID: BDB049561
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049561/BDB049561.sdf
Basic Properties
Compound ID
E3L049561
Internal ID
BDB049561
Molecular formula
C25H27F4N3O4
Molecular weight
509.500000
Exact mass
509.193769
XLogP
5.0998
TPSA
74.6000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BDPNHWBEGPIVNU-BTYIYWSLSA-N
SMILES
COc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
Aliases
BDBM50243976 (preferred) 2-((4S,5S)-1-(4-((1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl)oxy)phenyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetic acid (source_name) BDBM50243976 (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:BDBM50243976 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50243976 Open - 10.1021/acs.jmedchem.7b00982 PMID: 29316397
PubChem CID77845055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049561/BDB049561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049561/BDB049561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049561/BDB049561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049561/BDB049561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049561/BDB049561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50243976 EC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.7b00982
PMID: 29316397 		1