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US10730870, Example 121

E3L019441
Internal ID: BDB019441
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB019441/BDB019441.sdf
Basic Properties
Compound ID
E3L019441
Internal ID
BDB019441
Molecular formula
C29H34N4O3S
Molecular weight
518.683000
Exact mass
518.235162
XLogP
3.8505
TPSA
85.7700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 100000.00000000 nM
4 activity record(s) imported
InChIKey
OHHQWLNQEJPZQB-GSLIJJQTSA-N
SMILES
Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
Aliases
BDBM454953 (preferred) US10730870, Example 121 (source_name) BDBM454953 (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:BDBM454953 medium
; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454953 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454953 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454953 Open - 10.7270/Q2WD43MN; 10.7270/Q20K2DC4
PubChem CID122529074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019441/BDB019441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019441/BDB019441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019441/BDB019441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019441/BDB019441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019441/BDB019441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM454953 IC50 >100000 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM454953 IC50 >100000 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM454953 IC50 >100000 nM Low DOI: 10.7270/Q20K2DC4 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454953 IC50 >100000 nM Low DOI: 10.7270/Q2WD43MN 1