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BDBM50547552

E3L060259
Internal ID: BDB060259
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060259/BDB060259.sdf
Basic Properties
Compound ID
E3L060259
Internal ID
BDB060259
Molecular formula
C38H55FN12O16
Molecular weight
954.924000
Exact mass
954.384302
XLogP
-5.9412
TPSA
429.9400
HBA / HBD
15 / 12
Rotatable bonds
11
Heavy atoms / rings
67 / 3
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
UUCQCBSUVYWPMO-SKAORLFQSA-N
SMILES
CC(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
Aliases
BDBM50547552 (preferred) BDBM50547552 (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:BDBM50547552 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547552 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]1CCCCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060259/BDB060259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060259/BDB060259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060259/BDB060259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060259/BDB060259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060259/BDB060259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547552 IC50 34 nM High DOI: 10.1016/j.bmc.2020.115738
PMID: 33065433 		1