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BDBM50593814

E3L062071
Internal ID: BDB062071
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062071/BDB062071.sdf
Basic Properties
Compound ID
E3L062071
Internal ID
BDB062071
Molecular formula
C33H33FN2O9S2
Molecular weight
684.764000
Exact mass
684.161151
XLogP
5.3583
TPSA
158.5900
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 1270.00000000 nM
1 activity record(s) imported
InChIKey
HOEKCBWTPGKBBS-ZEQRLZLVSA-N
SMILES
Cc1ccc(S(=O)(=O)N(c2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccc(F)cc3)c2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50593814 (preferred) (2S)-2-[4-[[(1S)-1-carboxyethyl]-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]propanoic acid (source_name) BDBM50593814 (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:BDBM50593814 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593814 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID168292075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N(c2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccc(F)cc3)c2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062071/BDB062071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062071/BDB062071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062071/BDB062071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062071/BDB062071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062071/BDB062071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593814 IC50 1270 nM Low DOI: 10.7270/Q2F193RH
PMID: 35462166 		1