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US11242344, Example 1004.3

E3L023753
Internal ID: BDB023753
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369 Dock with Q15370
Structure
/e3_file/ligand_db/generated/BDB023753/BDB023753.sdf
Basic Properties
Compound ID
E3L023753
Internal ID
BDB023753
Molecular formula
C53H52N8O9S
Molecular weight
977.113000
Exact mass
976.357796
XLogP
6.4261
TPSA
204.8800
HBA / HBD
16 / 3
Rotatable bonds
19
Heavy atoms / rings
71 / 8
Activity summary
IC50 unknown 75800.00000000 nM
4 activity record(s) imported
InChIKey
GDUPOTCODJXPBK-IKOGVKPPSA-N
SMILES
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOCC#CC#CCOc4cc([C@@H](C(=O)N5C[C@H](O)C[C@H]5C5=NC(=O)[C@](C)(c6ccc(-c7scnc7C)cc6)N5)C(C)C)on4)cc23)c1
Aliases
BDBM536295 (preferred) US11242344, Example 1004.3 (source_name) BDBM536295 (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:BDBM536295 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536295 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15370 ELOB;TCEB2
Elongin-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536295 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536295 Open - 10.7270/Q2KW5K7X
PubChem CID158226002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOCC#CC#CCOc4cc([C@@H](C(=O)N5C[C@H](O)C[C@H]5C5=NC(=O)[C@](C)(c6ccc(-c7scnc7C)cc6)N5)C(C)C)on4)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023753/BDB023753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023753/BDB023753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023753/BDB023753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023753/BDB023753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023753/BDB023753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM536295 IC50 100000 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
Q15369
E3 ligase component 		BindingDB:BDBM536295 IC50 75800 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
Q15370
E3 ligase component 		BindingDB:BDBM536295 IC50 75800 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM536295 IC50 75800 nM Low DOI: 10.7270/Q2KW5K7X 1