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BDBM50584853

E3L061679
Internal ID: BDB061679
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061679/BDB061679.sdf
Basic Properties
Compound ID
E3L061679
Internal ID
BDB061679
Molecular formula
C29H33N5O8S
Molecular weight
611.677000
Exact mass
611.204984
XLogP
1.7341
TPSA
168.2600
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 4
Activity summary
Kd unknown 122000.00000000 nM
1 activity record(s) imported
InChIKey
DEZZJARWAMZBLP-SDHSZQHLSA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
Aliases
BDBM50584853 (preferred) BDBM50584853 (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:BDBM50584853 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584853 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)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061679/BDB061679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061679/BDB061679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061679/BDB061679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061679/BDB061679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061679/BDB061679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584853 Kd 122000 nM Low DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1