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BDBM415707

E3L017543
Internal ID: BDB017543
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017543/BDB017543.sdf
Basic Properties
Compound ID
E3L017543
Internal ID
BDB017543
Molecular formula
C30H29N5O6S
Molecular weight
587.658000
Exact mass
587.183855
XLogP
4.8870
TPSA
147.6000
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
FJBXJUYVVVBRFM-UHFFFAOYSA-N
SMILES
COc1ccc(C(Oc2ccc(N(Cc3nn[nH]n3)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
Aliases
BDBM415707 (preferred) 2-(4-methoxyphenyl)-2-[4-[2H-tetrazol-5-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyacetic acid (source_name) BDBM415707 (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:BDBM415707 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415707 Open - 10.7270/Q25D8V7T
PubChem CID135315682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(Oc2ccc(N(Cc3nn[nH]n3)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017543/BDB017543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017543/BDB017543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017543/BDB017543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017543/BDB017543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017543/BDB017543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415707 IC50 140 nM Moderate DOI: 10.7270/Q25D8V7T 1