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BDBM50547556

E3L060263
Internal ID: BDB060263
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060263/BDB060263.sdf
Basic Properties
Compound ID
E3L060263
Internal ID
BDB060263
Molecular formula
C33H47FN10O14
Molecular weight
826.793000
Exact mass
826.325724
XLogP
-4.6899
TPSA
357.7500
HBA / HBD
13 / 10
Rotatable bonds
9
Heavy atoms / rings
58 / 3
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
ZYIZTPJHVAAGJX-GHLNPJBDSA-N
SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CCCn2cc(nn2)CCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
Aliases
BDBM50547556 (preferred) BDBM50547556 (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:BDBM50547556 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547556 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 C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CCCn2cc(nn2)CCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060263/BDB060263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060263/BDB060263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060263/BDB060263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060263/BDB060263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060263/BDB060263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547556 IC50 180 nM Moderate DOI: 10.1016/j.bmc.2020.115738
PMID: 33065433 		1