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BDBM50547532

E3L060239
Internal ID: BDB060239
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060239/BDB060239.sdf
Basic Properties
Compound ID
E3L060239
Internal ID
BDB060239
Molecular formula
C53H73FN10O17
Molecular weight
1141.218000
Exact mass
1140.513919
XLogP
-1.7868
TPSA
428.3300
HBA / HBD
14 / 13
Rotatable bonds
33
Heavy atoms / rings
81 / 3
Activity summary
IC50 unknown 14483.00000000 nM
1 activity record(s) imported
InChIKey
RWORTDYWPPCMQW-YQAARSKESA-N
SMILES
CC(=O)N[C@@H](CC(C)C)C(=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(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(O)c1ccccc1
Aliases
BDBM50547532 (preferred) BDBM50547532 (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:BDBM50547532 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547532 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)N[C@@H](CC(C)C)C(=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(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060239/BDB060239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060239/BDB060239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060239/BDB060239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060239/BDB060239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060239/BDB060239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547532 IC50 14483 nM Low DOI: 10.1016/j.bmc.2020.115738
PMID: 33065433 		1