< Back to small molecule database

BDBM50614962

E3L063198
Internal ID: BDB063198
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063198/BDB063198.sdf
Basic Properties
Compound ID
E3L063198
Internal ID
BDB063198
Molecular formula
C20H24N2O5S
Molecular weight
404.488000
Exact mass
404.140593
XLogP
3.5746
TPSA
95.9400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 37000.00000000 nM
1 activity record(s) imported
InChIKey
NLHRPSGJSBXNSG-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)cc1
Aliases
BDBM50614962 (preferred) 5-(Azepan-1-YL)-2-(4-methoxybenzenesulfonamido)benzoic acid (source_name) BDBM50614962 (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:BDBM50614962 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614962 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID46325254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063198/BDB063198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063198/BDB063198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063198/BDB063198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063198/BDB063198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063198/BDB063198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614962 IC50 37000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1