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BDBM50605864

E3L062763
Internal ID: BDB062763
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062763/BDB062763.sdf
Basic Properties
Compound ID
E3L062763
Internal ID
BDB062763
Molecular formula
C31H30N6O9S2
Molecular weight
694.748000
Exact mass
694.151569
XLogP
3.4713
TPSA
194.2100
HBA / HBD
11 / 2
Rotatable bonds
15
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 2930.00000000 nM
1 activity record(s) imported
InChIKey
YCBGUIRRTDQUAT-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
Aliases
BDBM50605864 (preferred) 2-[N-(4-methoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)sulfonyl-(2H-tetrazol-5-ylmethyl)amino]-2-phenylmethoxyanilino]acetic acid (source_name) BDBM50605864 (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:BDBM50605864 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605864 Open - 10.7270/Q2T157QM PMID: 35549469
PubChem CID168277187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062763/BDB062763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062763/BDB062763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062763/BDB062763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062763/BDB062763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062763/BDB062763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50605864 IC50 2930 nM Low DOI: 10.7270/Q2T157QM
PMID: 35549469 		1