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BDBM50002866

E3L043131
Internal ID: BDB043131
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043131/BDB043131.sdf
Basic Properties
Compound ID
E3L043131
Internal ID
BDB043131
Molecular formula
C39H36N4O3
Molecular weight
608.742000
Exact mass
608.278741
XLogP
8.0328
TPSA
89.2800
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 166.00000000 nM
1 activity record(s) imported
InChIKey
CZEUGVSJKYVCFU-YTTGMZPUSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNc2ccccn2)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50002866 (preferred) [2-[[(2S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3-(pyridin-2-ylamino)propan-2-yl]amino]phenyl]-phenylmethanone (source_name) BDBM50002866 (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:BDBM50002866 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002866 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNc2ccccn2)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043131/BDB043131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043131/BDB043131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043131/BDB043131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043131/BDB043131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043131/BDB043131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50002866 Ki 166 nM Moderate DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1