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Keap1-Nrf2-IN-11

E3L062798
Internal ID: BDB062798
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062798/BDB062798.sdf
Basic Properties
Compound ID
E3L062798
Internal ID
BDB062798
Molecular formula
C36H43N7O8S2
Molecular weight
765.915000
Exact mass
765.261453
XLogP
2.1757
TPSA
205.7500
HBA / HBD
10 / 3
Rotatable bonds
16
Heavy atoms / rings
53 / 5
Activity summary
Kd unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
ZELGLHRMBBOISG-UHFFFAOYSA-N
SMILES
CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1
Aliases
BDBM50606364 (preferred) Keap1-Nrf2-IN-11 (source_name) BDBM50606364 (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:BDBM50606364 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606364 Open - 10.7270/Q2Q52TRD PMID: 35687391
PubChem CID164517143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062798/BDB062798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062798/BDB062798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062798/BDB062798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062798/BDB062798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062798/BDB062798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50606364 Kd 210 nM Moderate DOI: 10.7270/Q2Q52TRD
PMID: 35687391 		1