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US10144731, Example 27

E3L013413
Internal ID: BDB013413
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013413/BDB013413.sdf
Basic Properties
Compound ID
E3L013413
Internal ID
BDB013413
Molecular formula
C28H32N6O5S
Molecular weight
564.668000
Exact mass
564.215489
XLogP
3.3177
TPSA
130.7500
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
JBXYFQNBDRELKW-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2cc(C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc21
Aliases
BDBM304741 (preferred) US10144731, Example 27 (source_name) BDBM304741 (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:BDBM304741 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304741 Open - 10.7270/Q25X2C17
PubChem CID118170435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2cc(C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013413/BDB013413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013413/BDB013413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013413/BDB013413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013413/BDB013413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013413/BDB013413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304741 IC50 55 nM High DOI: 10.7270/Q25X2C17 1