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US10144731, Example 251

E3L013606
Internal ID: BDB013606
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013606/BDB013606.sdf
Basic Properties
Compound ID
E3L013606
Internal ID
BDB013606
Molecular formula
C28H30N4O5S
Molecular weight
534.638000
Exact mass
534.193691
XLogP
3.9435
TPSA
103.6200
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
QZJNRQLKRKBRDX-HWYAHNCWSA-N
SMILES
COC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1ccc2c(c1)nnn2C
Aliases
BDBM304947 (preferred) US10144731, Example 251 (source_name) BDBM304947 (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:BDBM304947 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304947 Open - 10.7270/Q25X2C17
PubChem CID122653233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1ccc2c(c1)nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013606/BDB013606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013606/BDB013606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013606/BDB013606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013606/BDB013606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013606/BDB013606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304947 IC50 55000 nM Low DOI: 10.7270/Q25X2C17 1