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BDBM161183

E3L007140
Internal ID: BDB007140
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007140/BDB007140.sdf
Basic Properties
Compound ID
E3L007140
Internal ID
BDB007140
Molecular formula
C33H36N2O3
Molecular weight
508.662000
Exact mass
508.272593
XLogP
7.0370
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 318.00000000 nM
1 activity record(s) imported
InChIKey
PXZRJMBINJHXGS-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
Aliases
BDBM161183 (preferred) 1-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (source_name) BDBM161183 (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:BDBM161183 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161183 Open - 10.7270/Q2FT8JSW
PubChem CID53362011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007140/BDB007140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007140/BDB007140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007140/BDB007140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007140/BDB007140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007140/BDB007140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161183 IC50 318 nM Moderate DOI: 10.7270/Q2FT8JSW 1