< Back to small molecule database

BDBM50593805

E3L062062
Internal ID: BDB062062
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062062/BDB062062.sdf
Basic Properties
Compound ID
E3L062062
Internal ID
BDB062062
Molecular formula
C29H24F2N2O9S2
Molecular weight
646.646000
Exact mass
646.089129
XLogP
4.1036
TPSA
158.5900
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 2410.00000000 nM
1 activity record(s) imported
InChIKey
YEZFKANNSQNWMJ-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)c(OCc2ccccc2)c1)S(=O)(=O)c1ccc(F)cc1
Aliases
BDBM50593805 (preferred) 2-[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]-N-(4-fluorophenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid (source_name) BDBM50593805 (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:BDBM50593805 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593805 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID168282203 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)c2ccc(F)cc2)c(OCc2ccccc2)c1)S(=O)(=O)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062062/BDB062062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062062/BDB062062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062062/BDB062062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062062/BDB062062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062062/BDB062062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593805 IC50 2410 nM Low DOI: 10.7270/Q2F193RH
PMID: 35462166 		1