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BDBM147412

E3L006521
Internal ID: BDB006521
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006521/BDB006521.sdf
Basic Properties
Compound ID
E3L006521
Internal ID
BDB006521
Molecular formula
C34H30N2O4
Molecular weight
530.624000
Exact mass
530.220557
XLogP
6.4051
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
XPCLROUCHIPBSJ-MHZLTWQESA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H]3COc4ccccc4C3)cc12
Aliases
BDBM147412 (preferred) 2-[4-[[5-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147412 (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:BDBM147412 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147412 Open - 10.7270/Q2X63KNR
PubChem CID71074915 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)N[C@@H]3COc4ccccc4C3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006521/BDB006521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006521/BDB006521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006521/BDB006521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006521/BDB006521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006521/BDB006521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147412 IC50 88 nM High DOI: 10.7270/Q2X63KNR 1