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BDBM50454775

E3L056899
Internal ID: BDB056899
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056899/BDB056899.sdf
Basic Properties
Compound ID
E3L056899
Internal ID
BDB056899
Molecular formula
C21H17N3O
Molecular weight
327.387000
Exact mass
327.137162
XLogP
3.8200
TPSA
48.9900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
Ki unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
GFGHEWIJVIJRTN-UHFFFAOYSA-N
SMILES
O=CN1CCc2c([nH]c3ccccc23)C1c1cccc2cccnc12
Aliases
BDBM50454775 (preferred) 1-Quinolin-8-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (source_name) BDBM50454775 (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:BDBM50454775 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50454775 Open - 10.1016/j.bmc.2018.01.019 PMID: 29398443
PubChem CID3820637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=CN1CCc2c([nH]c3ccccc23)C1c1cccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056899/BDB056899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056899/BDB056899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056899/BDB056899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056899/BDB056899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056899/BDB056899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50454775 Ki 7100 nM Low DOI: 10.1016/j.bmc.2018.01.019
PMID: 29398443 		1