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BDBM50584855

E3L061681
Internal ID: BDB061681
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061681/BDB061681.sdf
Basic Properties
Compound ID
E3L061681
Internal ID
BDB061681
Molecular formula
C31H36N4O7S
Molecular weight
608.717000
Exact mass
608.230470
XLogP
2.0285
TPSA
142.1900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 4
Activity summary
Kd unknown 45000.00000000 nM
1 activity record(s) imported
InChIKey
CNVFDEAMCBTNIH-PFBJBMPXSA-N
SMILES
CC(=O)c1ccc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)cc1
Aliases
BDBM50584855 (preferred) BDBM50584855 (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:BDBM50584855 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584855 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 CC(=O)c1ccc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061681/BDB061681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061681/BDB061681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061681/BDB061681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061681/BDB061681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061681/BDB061681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584855 Kd 45000 nM Low DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1