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US11242344, Example 120.1

E3L023671
Internal ID: BDB023671
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369 Dock with Q15370
Structure
/e3_file/ligand_db/generated/BDB023671/BDB023671.sdf
Basic Properties
Compound ID
E3L023671
Internal ID
BDB023671
Molecular formula
C24H29N5O5S2
Molecular weight
531.660000
Exact mass
531.161011
XLogP
1.2478
TPSA
132.2700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 150000.00000000 nM
6 activity record(s) imported
InChIKey
JMHDAGHLLTXOHA-YXLVLPGXSA-N
SMILES
Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)[C@H]3CCCN3S(C)(=O)=O)=NC2=O)cc1
Aliases
BDBM536171 (preferred) US11242344, Example 120.1 (source_name) BDBM536171 (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:BDBM536171 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536171 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15370 ELOB;TCEB2
Elongin-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536171 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536171 Open - 10.7270/Q2KW5K7X
PubChem CID142572592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)[C@H]3CCCN3S(C)(=O)=O)=NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023671/BDB023671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023671/BDB023671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023671/BDB023671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023671/BDB023671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023671/BDB023671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
Q15369
E3 ligase component 		BindingDB:BDBM536171 Kd 150000 nM Low DOI: 10.7270/Q2KW5K7X 2 source records
von Hippel-Lindau disease tumor suppressor
Q15370
E3 ligase component 		BindingDB:BDBM536171 Kd 150000 nM Low DOI: 10.7270/Q2KW5K7X 2 source records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM536171 Kd 150000 nM Low DOI: 10.7270/Q2KW5K7X 2 source records