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BDBM415705

E3L017541
Internal ID: BDB017541
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017541/BDB017541.sdf
Basic Properties
Compound ID
E3L017541
Internal ID
BDB017541
Molecular formula
C32H33NO11S
Molecular weight
639.679000
Exact mass
639.177432
XLogP
5.1374
TPSA
158.1300
HBA / HBD
9 / 2
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
DEMATFZLTHONLJ-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccc(OC(C)C)cc3)c3ccccc23)c(OC)c1
Aliases
BDBM415705 (preferred) 2-[4-[Carboxymethyl-(2,4,6-trimethoxyphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-propan-2-yloxyphenyl)acetic acid (source_name) BDBM415705 (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:BDBM415705 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415705 Open - 10.7270/Q25D8V7T
PubChem CID154584184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccc(OC(C)C)cc3)c3ccccc23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017541/BDB017541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017541/BDB017541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017541/BDB017541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017541/BDB017541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017541/BDB017541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415705 IC50 320 nM Moderate DOI: 10.7270/Q25D8V7T 1