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BDBM50568480

E3L060760
Internal ID: BDB060760
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060760/BDB060760.sdf
Basic Properties
Compound ID
E3L060760
Internal ID
BDB060760
Molecular formula
C28H22N2O12S2
Molecular weight
642.620000
Exact mass
642.061416
XLogP
2.8570
TPSA
186.2800
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 149.00000000 nM
1 activity record(s) imported
InChIKey
QKEPIBLKFBKCOP-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCO2
Aliases
BDBM50568480 (preferred) 2-[1,3-Benzodioxol-5-ylsulfonyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (source_name) BDBM50568480 (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:BDBM50568480 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568480 Open - 10.7270/Q23T9NQH
PubChem CID164623146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060760/BDB060760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060760/BDB060760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060760/BDB060760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060760/BDB060760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060760/BDB060760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50568480 IC50 149 nM Moderate DOI: 10.7270/Q23T9NQH 1