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BDBM50547528

E3L060235
Internal ID: BDB060235
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060235/BDB060235.sdf
Basic Properties
Compound ID
E3L060235
Internal ID
BDB060235
Molecular formula
C48H71FN10O16
Molecular weight
1063.148000
Exact mass
1062.503354
XLogP
-2.1104
TPSA
408.1000
HBA / HBD
13 / 12
Rotatable bonds
32
Heavy atoms / rings
75 / 2
Activity summary
IC50 unknown 33180.00000000 nM
1 activity record(s) imported
InChIKey
SYGRRFRZYBTSIX-VXJRNSOOSA-N
SMILES
CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)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
Aliases
BDBM50547528 (preferred) BDBM50547528 (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:BDBM50547528 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547528 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[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)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 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060235/BDB060235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060235/BDB060235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060235/BDB060235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060235/BDB060235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060235/BDB060235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547528 IC50 33180 nM Low DOI: 10.1016/j.bmc.2020.115738
PMID: 33065433 		1