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US10144731, Example 256

E3L013611
Internal ID: BDB013611
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013611/BDB013611.sdf
Basic Properties
Compound ID
E3L013611
Internal ID
BDB013611
Molecular formula
C30H30N2O7S
Molecular weight
562.644000
Exact mass
562.177372
XLogP
4.1893
TPSA
121.2900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
UHGIIBFHIWYASA-PHSANKKPSA-N
SMILES
CCN1C(=O)c2ccc(C(CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c3)cc2C1=O
Aliases
BDBM304952 (preferred) US10144731, Example 256 (source_name) BDBM304952 (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:BDBM304952 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304952 Open - 10.7270/Q25X2C17
PubChem CID118170633 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)c2ccc(C(CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c3)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013611/BDB013611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013611/BDB013611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013611/BDB013611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013611/BDB013611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013611/BDB013611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304952 IC50 55 nM High DOI: 10.7270/Q25X2C17 1