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BDBM50469391

E3L057449
Internal ID: BDB057449
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057449/BDB057449.sdf
Basic Properties
Compound ID
E3L057449
Internal ID
BDB057449
Molecular formula
C29H31N7
Molecular weight
477.616000
Exact mass
477.264094
XLogP
5.2061
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
EC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
XMUYVBKMRNFDDP-UHFFFAOYSA-N
SMILES
CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2C(C)c1nn[nH]n1
Aliases
BDBM50469391 (preferred) 2-ethyl-5,7-dimethyl-3-[[2-[1-(2H-tetrazol-5-yl)ethyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine (source_name) BDBM50469391 (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:BDBM50469391 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469391 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID145992093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2C(C)c1nn[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057449/BDB057449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057449/BDB057449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057449/BDB057449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057449/BDB057449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057449/BDB057449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469391 EC50 197 nM Moderate DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1