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US10144731, Example 230

E3L013585
Internal ID: BDB013585
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013585/BDB013585.sdf
Basic Properties
Compound ID
E3L013585
Internal ID
BDB013585
Molecular formula
C28H29N3O5S
Molecular weight
519.623000
Exact mass
519.182792
XLogP
4.5386
TPSA
120.5900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
ZSYJPILCQQZFGC-UHFFFAOYSA-N
SMILES
CCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1
Aliases
BDBM304926 (preferred) US10144731, Example 230 (source_name) BDBM304926 (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:BDBM304926 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304926 Open - 10.7270/Q25X2C17
PubChem CID122653388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013585/BDB013585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013585/BDB013585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013585/BDB013585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013585/BDB013585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013585/BDB013585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304926 IC50 55 nM High DOI: 10.7270/Q25X2C17 1