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BDBM50607352

E3L062879
Internal ID: BDB062879
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062879/BDB062879.sdf
Basic Properties
Compound ID
E3L062879
Internal ID
BDB062879
Molecular formula
C29H22N2O6S
Molecular weight
526.570000
Exact mass
526.119857
XLogP
3.9322
TPSA
129.6400
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 3190.00000000 nM
1 activity record(s) imported
InChIKey
NDITTWLSYJVLFT-UHFFFAOYSA-N
SMILES
O=C(NC(C(=O)O)c1cccc(CNS(=O)(=O)c2ccccc2)c1)c1cccc2c1-c1ccccc1C2=O
Aliases
BDBM50607352 (preferred) 2-[3-(Benzenesulfonamidomethyl)phenyl]-2-[(9-oxofluorene-4-carbonyl)amino]acetic acid (source_name) BDBM50607352 (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:BDBM50607352 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607352 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(C(=O)O)c1cccc(CNS(=O)(=O)c2ccccc2)c1)c1cccc2c1-c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062879/BDB062879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062879/BDB062879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062879/BDB062879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062879/BDB062879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062879/BDB062879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607352 Ki 3190 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1