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BDBM50584842

E3L061668
Internal ID: BDB061668
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061668/BDB061668.sdf
Basic Properties
Compound ID
E3L061668
Internal ID
BDB061668
Molecular formula
C28H32N4O8S2
Molecular weight
616.718000
Exact mass
616.166156
XLogP
1.5209
TPSA
162.4200
HBA / HBD
9 / 3
Rotatable bonds
5
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
TWUXPSJXKNUNMK-NJYVYQBISA-N
SMILES
Cc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c(C(=O)O)s1
Aliases
BDBM50584842 (preferred) BDBM50584842 (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:BDBM50584842 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584842 Open - 10.1021/acs.jmedchem.1c01975 PMID: 35108001
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c(C(=O)O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061668/BDB061668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061668/BDB061668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061668/BDB061668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061668/BDB061668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061668/BDB061668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584842 Kd 9200 nM Low DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1