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BDBM50584836

E3L061662
Internal ID: BDB061662
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061662/BDB061662.sdf
Basic Properties
Compound ID
E3L061662
Internal ID
BDB061662
Molecular formula
C30H33N7O6S
Molecular weight
619.704000
Exact mass
619.221303
XLogP
1.0335
TPSA
155.8300
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
WRHVEWAJOJYGJX-SMIHKQSGSA-N
SMILES
CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(-n3ccnc3)n2)C(=O)N1
Aliases
BDBM50584836 (preferred) BDBM50584836 (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:BDBM50584836 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584836 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 CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(-n3ccnc3)n2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061662/BDB061662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061662/BDB061662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061662/BDB061662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061662/BDB061662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061662/BDB061662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584836 Kd 9800 nM Low DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1