< Back to small molecule database

US10144731, Example 163

E3L013523
Internal ID: BDB013523
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013523/BDB013523.sdf
Basic Properties
Compound ID
E3L013523
Internal ID
BDB013523
Molecular formula
C25H29N3O5S
Molecular weight
483.590000
Exact mass
483.182792
XLogP
3.7898
TPSA
101.7300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
JSTFODLCAFQDAZ-ITUIMRKVSA-N
SMILES
CCn1cnc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1
Aliases
BDBM304855 (preferred) US10144731, Example 163 (source_name) BDBM304855 (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:BDBM304855 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304855 Open - 10.7270/Q25X2C17
PubChem CID118170556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cnc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013523/BDB013523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013523/BDB013523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013523/BDB013523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013523/BDB013523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013523/BDB013523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304855 IC50 5500 nM Low DOI: 10.7270/Q25X2C17 1