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BDBM50584861

E3L061687
Internal ID: BDB061687
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061687/BDB061687.sdf
Basic Properties
Compound ID
E3L061687
Internal ID
BDB061687
Molecular formula
C30H33N5O10S
Molecular weight
655.686000
Exact mass
655.194813
XLogP
1.4323
TPSA
205.5600
HBA / HBD
10 / 3
Rotatable bonds
6
Heavy atoms / rings
46 / 4
Activity summary
Kd unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
KTMPSBMDNMYFSG-SMIHKQSGSA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
Aliases
BDBM50584861 (preferred) BDBM50584861 (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:BDBM50584861 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584861 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(C(=O)O)c([N+](=O)[O-])c3)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/BDB061687/BDB061687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061687/BDB061687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061687/BDB061687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061687/BDB061687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061687/BDB061687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584861 Kd 29 nM High DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584861 Kd 102 nM Moderate DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1