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BDBM50607362

E3L062889
Internal ID: BDB062889
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062889/BDB062889.sdf
Basic Properties
Compound ID
E3L062889
Internal ID
BDB062889
Molecular formula
C31H26N2O8S
Molecular weight
586.622000
Exact mass
586.140987
XLogP
3.9494
TPSA
148.1000
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 10500.00000000 nM
1 activity record(s) imported
InChIKey
USJUOKGRSMIVHQ-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)NCc2cc(C(NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)ccc2OC)cc1
Aliases
BDBM50607362 (preferred) 2-[4-Methoxy-3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxofluorene-4-carbonyl)amino]acetic acid (source_name) BDBM50607362 (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:BDBM50607362 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607362 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168299893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)NCc2cc(C(NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)ccc2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062889/BDB062889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062889/BDB062889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062889/BDB062889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062889/BDB062889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062889/BDB062889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607362 Ki 10500 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1