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BDBM50547544

E3L060251
Internal ID: BDB060251
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060251/BDB060251.sdf
Basic Properties
Compound ID
E3L060251
Internal ID
BDB060251
Molecular formula
C29H43FN8O15
Molecular weight
762.702000
Exact mass
762.283191
XLogP
-5.8127
TPSA
370.1300
HBA / HBD
12 / 11
Rotatable bonds
22
Heavy atoms / rings
53 / 1
Activity summary
IC50 unknown 1594.00000000 nM
1 activity record(s) imported
InChIKey
LMAKZEVZUHQCKN-XCQPDQAKSA-N
SMILES
CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
Aliases
BDBM50547544 (preferred) BDBM50547544 (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:BDBM50547544 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547544 Open - 10.1016/j.bmc.2020.115738 PMID: 33065433
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060251/BDB060251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060251/BDB060251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060251/BDB060251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060251/BDB060251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060251/BDB060251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547544 IC50 1594 nM Low DOI: 10.1016/j.bmc.2020.115738
PMID: 33065433 		1