< Back to small molecule database

BDBM50607359

E3L062886
Internal ID: BDB062886
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062886/BDB062886.sdf
Basic Properties
Compound ID
E3L062886
Internal ID
BDB062886
Molecular formula
C33H30N2O6S
Molecular weight
582.678000
Exact mass
582.182458
XLogP
5.2297
TPSA
129.6400
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 6310.00000000 nM
1 activity record(s) imported
InChIKey
JMBXUKYHNYPGCN-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(S(=O)(=O)NCc2cccc(C(NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)c2)cc1
Aliases
BDBM50607359 (preferred) 2-[3-[[(4-Tert-butylphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxofluorene-4-carbonyl)amino]acetic acid (source_name) BDBM50607359 (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:BDBM50607359 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607359 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(S(=O)(=O)NCc2cccc(C(NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062886/BDB062886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062886/BDB062886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062886/BDB062886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062886/BDB062886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062886/BDB062886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607359 Ki 6310 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1