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US10144731, Example 151

E3L013511
Internal ID: BDB013511
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013511/BDB013511.sdf
Basic Properties
Compound ID
E3L013511
Internal ID
BDB013511
Molecular formula
C25H31N5O5S
Molecular weight
513.620000
Exact mass
513.204590
XLogP
3.1643
TPSA
127.5100
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
HRXPLCSOQNEFRZ-UHFFFAOYSA-N
SMILES
CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ncccc4S3(=O)=O)c2)nn1
Aliases
BDBM304843 (preferred) US10144731, Example 151 (source_name) BDBM304843 (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:BDBM304843 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304843 Open - 10.7270/Q25X2C17
PubChem CID122660638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ncccc4S3(=O)=O)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013511/BDB013511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013511/BDB013511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013511/BDB013511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013511/BDB013511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013511/BDB013511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304843 IC50 55 nM High DOI: 10.7270/Q25X2C17 1