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BDBM50516749

E3L058795
Internal ID: BDB058795
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058795/BDB058795.sdf
Basic Properties
Compound ID
E3L058795
Internal ID
BDB058795
Molecular formula
C22H22N2O7S
Molecular weight
458.492000
Exact mass
458.114772
XLogP
3.3791
TPSA
142.0300
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 12370.00000000 nM
1 activity record(s) imported
InChIKey
GQLODGDHXUBZRU-FQEVSTJZSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1
Aliases
BDBM50516749 (preferred) (2S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid (source_name) BDBM50516749 (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:BDBM50516749 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516749 Open - 10.1021/acs.jmedchem.9b00818 PMID: 31283229
PubChem CID155518662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058795/BDB058795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058795/BDB058795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058795/BDB058795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058795/BDB058795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058795/BDB058795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516749 IC50 12370 nM Low DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1