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BDBM50532964

E3L059677
Internal ID: BDB059677
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059677/BDB059677.sdf
Basic Properties
Compound ID
E3L059677
Internal ID
BDB059677
Molecular formula
C34H37N5O11S2
Molecular weight
755.828000
Exact mass
755.193099
XLogP
2.5919
TPSA
242.8100
HBA / HBD
10 / 5
Rotatable bonds
18
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
CRNAWNAMKHOBAI-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCN)cc3)c3ccccc23)cc1
Aliases
BDBM50532964 (preferred) 2-[[4-[[5-(2-Aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid (source_name) BDBM50532964 (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:BDBM50532964 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532964 Open - 10.1021/acs.jmedchem.6b00775 PMID: 27409246
PubChem CID155514454 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(NC(=O)CCCC(=O)NCCN)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059677/BDB059677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059677/BDB059677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059677/BDB059677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059677/BDB059677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059677/BDB059677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50532964 IC50 31 nM High DOI: 10.1021/acs.jmedchem.6b00775
PMID: 27409246 		2 source records