< Back to small molecule database

BDBM335554

E3L014406
Internal ID: BDB014406
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB014406/BDB014406.sdf
Basic Properties
Compound ID
E3L014406
Internal ID
BDB014406
Molecular formula
C20H15N5O3S
Molecular weight
405.439000
Exact mass
405.089560
XLogP
4.3007
TPSA
95.9700
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 16500.00000000 nM
1 activity record(s) imported
InChIKey
OZUBDKIROJPQGE-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)nc1
Aliases
BDBM335554 (preferred) 5-Nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine (source_name) BDBM335554 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM335554 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM335554 Open - 10.1021/acs.jmedchem.8b00358 PMID: 29750408
PubChem CID1327659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014406/BDB014406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014406/BDB014406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014406/BDB014406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014406/BDB014406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014406/BDB014406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM335554 Kd 16500 nM Low DOI: 10.1021/acs.jmedchem.8b00358
PMID: 29750408 		1