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US11242344, Example 137.3

E3L023739
Internal ID: BDB023739
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369 Dock with Q15370
Structure
/e3_file/ligand_db/generated/BDB023739/BDB023739.sdf
Basic Properties
Compound ID
E3L023739
Internal ID
BDB023739
Molecular formula
C15H22N4O5S
Molecular weight
370.431000
Exact mass
370.131091
XLogP
-0.0266
TPSA
125.1000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
4 activity record(s) imported
InChIKey
ICHGUTYOUFXFKE-MDZLAQPJSA-N
SMILES
Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NS(=O)(=O)CN2)C(C)C)on1
Aliases
BDBM536269 (preferred) US11242344, Example 137.3 (source_name) BDBM536269 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536269 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536269 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15370 ELOB;TCEB2
Elongin-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536269 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536269 Open - 10.7270/Q2KW5K7X
PubChem CID142572457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NS(=O)(=O)CN2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023739/BDB023739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023739/BDB023739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023739/BDB023739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023739/BDB023739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023739/BDB023739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
Q15370
E3 ligase component 		BindingDB:BDBM536269 IC50 400000 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM536269 IC50 100000 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
Q15369
E3 ligase component 		BindingDB:BDBM536269 IC50 400000 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM536269 IC50 400000 nM Low DOI: 10.7270/Q2KW5K7X 1