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BDBM50557185

E3L060547
Internal ID: BDB060547
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060547/BDB060547.sdf
Basic Properties
Compound ID
E3L060547
Internal ID
BDB060547
Molecular formula
C28H38N6O
Molecular weight
474.653000
Exact mass
474.310710
XLogP
3.8358
TPSA
47.9700
HBA / HBD
7 / 0
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 900.00000000 nM
2 activity record(s) imported
InChIKey
RWVKBCCWPSQJBM-UHFFFAOYSA-N
SMILES
CN(C)CCCOc1ccc2nc3c(nc2c1)N(CCCN(C)C)CC1c2ccccc2CCN31
Aliases
BDBM50557185 (preferred) 3-[7-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-12-yl]-N,N-dimethylpropan-1-amine (source_name) BDBM50557185 (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:BDBM50557185 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50557185 Open - 10.1021/acs.jmedchem.0c01512 PMID: 33423463
PubChem CID162666493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCOc1ccc2nc3c(nc2c1)N(CCCN(C)C)CC1c2ccccc2CCN31 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060547/BDB060547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060547/BDB060547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060547/BDB060547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060547/BDB060547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060547/BDB060547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557185 EC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.0c01512
PMID: 33423463 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557185 Ki 8900 nM Low DOI: 10.1021/acs.jmedchem.0c01512
PMID: 33423463 		1