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US10144731, Example 50

E3L013434
Internal ID: BDB013434
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013434/BDB013434.sdf
Basic Properties
Compound ID
E3L013434
Internal ID
BDB013434
Molecular formula
C26H26ClN5O5S
Molecular weight
556.044000
Exact mass
555.134318
XLogP
4.0074
TPSA
134.4900
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CCKFFZWASQCQFD-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(S(=O)(=O)N(C)Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2Cl)c1
Aliases
BDBM304763 (preferred) US10144731, Example 50 (source_name) BDBM304763 (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:BDBM304763 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304763 Open - 10.7270/Q25X2C17
PubChem CID118170465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(S(=O)(=O)N(C)Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013434/BDB013434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013434/BDB013434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013434/BDB013434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013434/BDB013434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013434/BDB013434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304763 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1