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BDBM147416

E3L006525
Internal ID: BDB006525
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006525/BDB006525.sdf
Basic Properties
Compound ID
E3L006525
Internal ID
BDB006525
Molecular formula
C33H29BrN2O3
Molecular weight
581.510000
Exact mass
580.136155
XLogP
7.9251
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
AMSXUORYXQSRID-NRFANRHFSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc12
Aliases
BDBM147416 (preferred) 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147416 (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:BDBM147416 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147416 Open - 10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID71074744 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](C)c3ccccc3Br)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006525/BDB006525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006525/BDB006525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006525/BDB006525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006525/BDB006525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006525/BDB006525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147416 IC50 1 nM Very high DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147416 IC50 1 nM Very high DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147416 EC50 147 nM Moderate DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1