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US10144731, Example 269

E3L013622
Internal ID: BDB013622
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013622/BDB013622.sdf
Basic Properties
Compound ID
E3L013622
Internal ID
BDB013622
Molecular formula
C31H36N4O5S
Molecular weight
576.719000
Exact mass
576.240641
XLogP
5.1897
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
JXCOERQLGLXVIK-LXFBAYGMSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM304965 (preferred) US10144731, Example 269 (source_name) BDBM304965 (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:BDBM304965 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304965 Open - 10.7270/Q25X2C17
PubChem CID118170079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013622/BDB013622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013622/BDB013622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013622/BDB013622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013622/BDB013622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013622/BDB013622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304965 IC50 55 nM High DOI: 10.7270/Q25X2C17 1