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2-[2-(9H-fluoren-3-ylcarbamoyl)phenyl]benzoic acid

E3L052572
Internal ID: BDB052572
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052572/BDB052572.sdf
Basic Properties
Compound ID
E3L052572
Internal ID
BDB052572
Molecular formula
C27H19NO3
Molecular weight
405.453000
Exact mass
405.136493
XLogP
5.8753
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
LNIBWMGLLPEMHJ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2
Aliases
BDBM50322668 (preferred) 2-[2-(9H-fluoren-3-ylcarbamoyl)phenyl]benzoic acid (source_name) BDBM50322668 (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:BDBM50322668 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322668 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID278706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052572/BDB052572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052572/BDB052572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052572/BDB052572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052572/BDB052572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052572/BDB052572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322668 IC50 3500 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1