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BDBM50607369

E3L062896
Internal ID: BDB062896
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062896/BDB062896.sdf
Basic Properties
Compound ID
E3L062896
Internal ID
BDB062896
Molecular formula
C29H27N3O6S
Molecular weight
545.617000
Exact mass
545.162057
XLogP
4.6345
TPSA
118.8000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
PMPKZTLVXIBPDN-FTJBHMTQSA-N
SMILES
COc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(C)=O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
Aliases
BDBM50607369 (preferred) 2-[3-[4-acetyl-5-[(1S,2S)-2-phenylcyclopropyl]pyrazol-1-yl]-N-(3-methoxyphenyl)sulfonylanilino]acetic acid (source_name) BDBM50607369 (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:BDBM50607369 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607369 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(C)=O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062896/BDB062896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062896/BDB062896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062896/BDB062896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062896/BDB062896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062896/BDB062896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607369 Ki 40 nM High DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1