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BDBM333453

E3L014405
Internal ID: BDB014405
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB014405/BDB014405.sdf
Basic Properties
Compound ID
E3L014405
Internal ID
BDB014405
Molecular formula
C24H17N5O3S
Molecular weight
455.499000
Exact mass
455.105210
XLogP
5.4539
TPSA
95.9700
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 22800.00000000 nM
3 activity record(s) imported
InChIKey
RVYWJVIYWKCDEE-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12
Aliases
BDBM333453 (preferred) 5-Nitro-8-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]quinoline (source_name) BDBM333453 (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:BDBM333453 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM333453 Open - 10.1021/acs.jmedchem.8b00358; 10.1021/acs.jmedchem.9b00723 PMID: 29750408; 31411465
PubChem CID74229666 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)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014405/BDB014405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014405/BDB014405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014405/BDB014405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014405/BDB014405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014405/BDB014405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM333453 Kd 22800 nM Low DOI: 10.1021/acs.jmedchem.8b00358
PMID: 29750408 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM333453 Kd >300000 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM333453 Kd 22800 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1