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BDBM50593804

E3L062061
Internal ID: BDB062061
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062061/BDB062061.sdf
Basic Properties
Compound ID
E3L062061
Internal ID
BDB062061
Molecular formula
C41H34N2O9S2
Molecular weight
762.862000
Exact mass
762.170573
XLogP
7.1594
TPSA
158.5900
HBA / HBD
7 / 2
Rotatable bonds
15
Heavy atoms / rings
54 / 6
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
PPAVPTUSMNPROA-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c(OCc2ccccc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Aliases
BDBM50593804 (preferred) 2-[4-[carboxymethyl-(4-phenylphenyl)sulfonylamino]-3-phenylmethoxy-N-(4-phenylphenyl)sulfonylanilino]acetic acid (source_name) BDBM50593804 (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:BDBM50593804 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593804 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID168274486 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(-c3ccccc3)cc2)c(OCc2ccccc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062061/BDB062061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062061/BDB062061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062061/BDB062061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062061/BDB062061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062061/BDB062061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593804 IC50 750 nM Moderate DOI: 10.7270/Q2F193RH
PMID: 35462166 		1