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BDBM50544959

E3L060056
Internal ID: BDB060056
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060056/BDB060056.sdf
Basic Properties
Compound ID
E3L060056
Internal ID
BDB060056
Molecular formula
C38H36N2O10S2
Molecular weight
744.844000
Exact mass
744.181137
XLogP
5.3956
TPSA
167.8200
HBA / HBD
8 / 2
Rotatable bonds
18
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 0.26000000 nM
2 activity record(s) imported
InChIKey
UGKMAGZZCXCLML-UHFFFAOYSA-N
SMILES
O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
Aliases
BDBM50544959 (preferred) 2-[[2-[[Carboxymethyl-(4-phenylmethoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-phenylmethoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50544959 (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:BDBM50544959 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50544959 Open - 10.1016/j.bmc.2020.115343; 10.7270/Q23T9NQH PMID: 32046917
PubChem CID154653396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060056/BDB060056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060056/BDB060056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060056/BDB060056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060056/BDB060056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060056/BDB060056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50544959 IC50 0.26 nM Very high DOI: 10.7270/Q23T9NQH 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50544959 IC50 570 nM Moderate DOI: 10.1016/j.bmc.2020.115343
PMID: 32046917 		1