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US10144731, Example 84

E3L013459
Internal ID: BDB013459
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013459/BDB013459.sdf
Basic Properties
Compound ID
E3L013459
Internal ID
BDB013459
Molecular formula
C25H27N3O6S
Molecular weight
497.573000
Exact mass
497.162057
XLogP
2.6671
TPSA
118.8000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
XXWNAIROFABZMP-OQHSHRKDSA-N
SMILES
Cc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1C[C@@H](C)Oc2ncccc2S1(=O)=O
Aliases
BDBM304788 (preferred) US10144731, Example 84 (source_name) BDBM304788 (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:BDBM304788 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304788 Open - 10.7270/Q25X2C17
PubChem CID122653429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1C[C@@H](C)Oc2ncccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013459/BDB013459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013459/BDB013459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013459/BDB013459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013459/BDB013459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013459/BDB013459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304788 IC50 55 nM High DOI: 10.7270/Q25X2C17 1