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BDBM50462206

E3L057108
Internal ID: BDB057108
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB057108/BDB057108.sdf
Basic Properties
Compound ID
E3L057108
Internal ID
BDB057108
Molecular formula
C39H49F4N9O16S2
Molecular weight
1039.994000
Exact mass
1039.267481
XLogP
-3.4529
TPSA
399.2300
HBA / HBD
15 / 12
Rotatable bonds
11
Heavy atoms / rings
70 / 4
Activity summary
Ki unknown 6.10000000 nM
1 activity record(s) imported
InChIKey
LOAYLPFVCBMKMU-IUQMFHFLSA-N
SMILES
CC(=O)N[C@H]1CSc2c(F)c(F)c(c(F)c2F)SC[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]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
Aliases
BDBM50462206 (preferred) BDBM50462206 (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:BDBM50462206 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462206 Open - 10.1016/j.bmcl.2018.03.003 PMID: 29534931
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H]1CSc2c(F)c(F)c(c(F)c2F)SC[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]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057108/BDB057108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057108/BDB057108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057108/BDB057108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057108/BDB057108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057108/BDB057108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50462206 Ki 6.1 nM Very high DOI: 10.1016/j.bmcl.2018.03.003
PMID: 29534931 		1