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BDBM50002869

E3L043134
Internal ID: BDB043134
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043134/BDB043134.sdf
Basic Properties
Compound ID
E3L043134
Internal ID
BDB043134
Molecular formula
C42H46N4O4
Molecular weight
670.854000
Exact mass
670.351906
XLogP
7.4070
TPSA
119.4800
HBA / HBD
7 / 3
Rotatable bonds
15
Heavy atoms / rings
50 / 6
Activity summary
Ki unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
ACXJRGZNKVVUCQ-MIBGPUDPSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(CN)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50002869 (preferred) 4-(aminomethyl)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]cyclohexane-1-carboxamide (source_name) BDBM50002869 (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:BDBM50002869 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002869 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(CN)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043134/BDB043134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043134/BDB043134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043134/BDB043134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043134/BDB043134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043134/BDB043134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50002869 Ki 195 nM Moderate DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1