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BDBM50032671

E3L044683
Internal ID: BDB044683
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044683/BDB044683.sdf
Basic Properties
Compound ID
E3L044683
Internal ID
BDB044683
Molecular formula
C24H29NO2
Molecular weight
363.501000
Exact mass
363.219829
XLogP
5.5171
TPSA
50.1900
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 19.00000000 nM
3 activity record(s) imported
InChIKey
SLXTWXQUEZSSTJ-UHFFFAOYSA-N
SMILES
Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
Aliases
BDBM50032671 (preferred) 6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid (source_name) BDBM50032671 (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:BDBM50032671 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50032671 Open - 10.1016/j.bmcl.2003.08.048; 10.1021/jm020340q PMID: 14592510; 12801232
PubChem CID3922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044683/BDB044683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044683/BDB044683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044683/BDB044683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044683/BDB044683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044683/BDB044683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50032671 EC50 38 nM High DOI: 10.1021/jm020340q
PMID: 12801232 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50032671 EC50 161 nM Moderate DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50032671 EC50 19 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1