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BDBM50538488

E3L059846
Internal ID: BDB059846
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059846/BDB059846.sdf
Basic Properties
Compound ID
E3L059846
Internal ID
BDB059846
Molecular formula
C33H29NO8S2
Molecular weight
631.728000
Exact mass
631.133459
XLogP
5.8521
TPSA
127.2800
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
ZHEFPECDJHKMHP-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Cc2ccc(N(C(C(=O)O)c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50538488 (preferred) 2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]-2-phenylacetic acid (source_name) BDBM50538488 (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:BDBM50538488 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538488 Open - 10.1021/acsmedchemlett.9b00631 PMID: 32292559
PubChem CID156021237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Cc2ccc(N(C(C(=O)O)c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059846/BDB059846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059846/BDB059846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059846/BDB059846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059846/BDB059846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059846/BDB059846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50538488 IC50 14000 nM Low DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1