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BDBM50571811

E3L060942
Internal ID: BDB060942
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060942/BDB060942.sdf
Basic Properties
Compound ID
E3L060942
Internal ID
BDB060942
Molecular formula
C27H27N5O7S2
Molecular weight
597.675000
Exact mass
597.135190
XLogP
1.7918
TPSA
196.1900
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 95.00000000 nM
3 activity record(s) imported
InChIKey
DFIZGWXPFCOCFG-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1
Aliases
BDBM50571811 (preferred) 2-[(4-Aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide (source_name) BDBM50571811 (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:BDBM50571811 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571811 Open - 10.1021/acs.jmedchem.3c00712; 10.7270/Q2Q52TRD PMID: 37441735; 35687391
PubChem CID164513524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060942/BDB060942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060942/BDB060942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060942/BDB060942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060942/BDB060942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060942/BDB060942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50571811 Kd 230 nM Moderate DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		2 source records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50571811 Ki 95 nM High DOI: 10.1021/acs.jmedchem.3c00712
PMID: 37441735 		1