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US10144731, Example 12

E3L013398
Internal ID: BDB013398
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013398/BDB013398.sdf
Basic Properties
Compound ID
E3L013398
Internal ID
BDB013398
Molecular formula
C28H30N4O5S
Molecular weight
534.638000
Exact mass
534.193691
XLogP
4.1635
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
HKVJGRGOCHBUFK-XNUZUHMRSA-N
SMILES
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@H](C)Oc2ccccc2S1(=O)=O
Aliases
BDBM304726 (preferred) US10144731, Example 12 (source_name) BDBM304726 (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:BDBM304726 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304726 Open - 10.7270/Q25X2C17
PubChem CID118169972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@H](C)Oc2ccccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013398/BDB013398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013398/BDB013398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013398/BDB013398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013398/BDB013398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013398/BDB013398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304726 IC50 55 nM High DOI: 10.7270/Q25X2C17 1