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US10730870, Example 99

E3L019422
Internal ID: BDB019422
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB019422/BDB019422.sdf
Basic Properties
Compound ID
E3L019422
Internal ID
BDB019422
Molecular formula
C28H31N5O4S
Molecular weight
533.654000
Exact mass
533.209675
XLogP
2.7721
TPSA
115.7300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 418.00000000 nM
4 activity record(s) imported
InChIKey
PCDKDIQCUMWKIP-QDSKXPNFSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ncccc3C2=O)cc1
Aliases
BDBM454932 (preferred) US10730870, Example 99 (source_name) BDBM454932 (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:BDBM454932 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:BDBM454932 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454932 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454932 Open - 10.7270/Q2WD43MN; 10.7270/Q20K2DC4
PubChem CID122529099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ncccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019422/BDB019422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019422/BDB019422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019422/BDB019422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019422/BDB019422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019422/BDB019422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM454932 IC50 418 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM454932 IC50 418 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM454932 IC50 418 nM Moderate DOI: 10.7270/Q20K2DC4 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454932 IC50 418 nM Moderate DOI: 10.7270/Q2WD43MN 1