< Back to small molecule database

BDBM415696

E3L017532
Internal ID: BDB017532
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017532/BDB017532.sdf
Basic Properties
Compound ID
E3L017532
Internal ID
BDB017532
Molecular formula
C26H20N2O9S
Molecular weight
536.518000
Exact mass
536.088951
XLogP
4.2326
TPSA
164.3500
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 4790.00000000 nM
1 activity record(s) imported
InChIKey
GCXDBVBUINBXGN-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(OC(C(=O)O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM415696 (preferred) 2-[4-[Carboxymethyl-(4-nitrophenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid (source_name) BDBM415696 (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:BDBM415696 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415696 Open - 10.7270/Q25D8V7T
PubChem CID154584175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(c1ccc(OC(C(=O)O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017532/BDB017532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017532/BDB017532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017532/BDB017532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017532/BDB017532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017532/BDB017532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415696 IC50 4790 nM Low DOI: 10.7270/Q25D8V7T 1