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BDBM50369387

E3L054278
Internal ID: BDB054278
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB054278/BDB054278.sdf
Basic Properties
Compound ID
E3L054278
Internal ID
BDB054278
Molecular formula
C27H25N3O10S2
Molecular weight
615.642000
Exact mass
615.098136
XLogP
2.8118
TPSA
180.7100
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
QWRFZAZSUNMQDD-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ncccc23)cc1
Aliases
BDBM50369387 (preferred) 2-[[8-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]quinolin-5-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50369387 (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:BDBM50369387 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50369387 Open - 10.1021/acs.jmedchem.8b01133 PMID: 30122040
PubChem CID145952907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ncccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054278/BDB054278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054278/BDB054278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054278/BDB054278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054278/BDB054278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054278/BDB054278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50369387 Kd 103 nM Moderate DOI: 10.1021/acs.jmedchem.8b01133
PMID: 30122040 		1