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BDBM147264

E3L006375
Internal ID: BDB006375
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006375/BDB006375.sdf
Basic Properties
Compound ID
E3L006375
Internal ID
BDB006375
Molecular formula
C31H28N2O4
Molecular weight
492.575000
Exact mass
492.204907
XLogP
6.5031
TPSA
84.4700
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
BHADWFBBXWPZST-UHFFFAOYSA-N
SMILES
Cc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
Aliases
BDBM147264 (preferred) 4'-((2,3-dimethyl-5-((5-methylfuran-2-yl)methylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147264 (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:BDBM147264 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147264 Open - 10.7270/Q2X63KNR
PubChem CID71074856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006375/BDB006375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006375/BDB006375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006375/BDB006375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006375/BDB006375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006375/BDB006375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147264 IC50 12 nM High DOI: 10.7270/Q2X63KNR 1