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BDBM147258

E3L006369
Internal ID: BDB006369
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006369/BDB006369.sdf
Basic Properties
Compound ID
E3L006369
Internal ID
BDB006369
Molecular formula
C33H28N2O5
Molecular weight
532.596000
Exact mass
532.199822
XLogP
6.3303
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 12.00000000 nM
3 activity record(s) imported
InChIKey
XCYTZHNEBZAPSP-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12
Aliases
BDBM147258 (preferred) 4'-((5-(benzo[d][1,3]dioxol-5-ylmethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147258 (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:BDBM147258 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147258 Open - 10.1016/j.bmcl.2019.126664; 10.7270/Q2X63KNR PMID: 31591015
PubChem CID71074731 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)NCc3ccc4c(c3)OCO4)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006369/BDB006369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006369/BDB006369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006369/BDB006369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006369/BDB006369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006369/BDB006369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147258 IC50 15 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147258 IC50 33 nM High DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147258 Ki 12 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1