< Back to small molecule database

US10144731, Example 7

E3L013624
Internal ID: BDB013624
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013624/BDB013624.sdf
Basic Properties
Compound ID
E3L013624
Internal ID
BDB013624
Molecular formula
C27H31N5O7S
Molecular weight
569.640000
Exact mass
569.194419
XLogP
2.4787
TPSA
156.9700
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
AEWQYTMJBRTVCM-UHFFFAOYSA-N
SMILES
COc1ncccc1S(=O)(=O)N(CCO)Cc1cc(C(CC(=O)O)c2cc(OC)c3c(c2)nnn3C)ccc1C
Aliases
BDBM304967 (preferred) US10144731, Example 7 (source_name) BDBM304967 (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:BDBM304967 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304967 Open - 10.7270/Q25X2C17
PubChem CID118170747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1S(=O)(=O)N(CCO)Cc1cc(C(CC(=O)O)c2cc(OC)c3c(c2)nnn3C)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013624/BDB013624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013624/BDB013624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013624/BDB013624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013624/BDB013624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013624/BDB013624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304967 IC50 5500 nM Low DOI: 10.7270/Q25X2C17 1