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US11512083, Example 22

E3L028850
Internal ID: BDB028850
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB028850/BDB028850.sdf
Basic Properties
Compound ID
E3L028850
Internal ID
BDB028850
Molecular formula
C26H36N4O4S2
Molecular weight
532.732000
Exact mass
532.217798
XLogP
2.9805
TPSA
111.6300
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 6250.00000000 nM
6 activity record(s) imported
InChIKey
VDESLTPJMGJHJZ-QFMSAKRMSA-N
SMILES
CSCC(NC(=O)CCC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM581845 (preferred) US11512083, Example 22 (source_name) BDBM581845 (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:BDBM581845 medium
; target=Cullin-2
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM581845 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM581845 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581845 Open - 10.7270/Q20K2DC4
PubChem CID122529010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSCC(NC(=O)CCC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028850/BDB028850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028850/BDB028850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028850/BDB028850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028850/BDB028850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028850/BDB028850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM581845 IC50 8290 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM581845 IC50 8290 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM581845 IC50 6250 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM581845 IC50 6250 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM581845 IC50 6250 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM581845 IC50 8290 nM Low DOI: 10.7270/Q20K2DC4 1