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WO2022103411, Example S30B

E3L025553
Internal ID: BDB025553
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025553/BDB025553.sdf
Basic Properties
Compound ID
E3L025553
Internal ID
BDB025553
Molecular formula
C51H62N12O6S2
Molecular weight
1003.269000
Exact mass
1002.435670
XLogP
5.5441
TPSA
226.4800
HBA / HBD
14 / 4
Rotatable bonds
14
Heavy atoms / rings
71 / 9
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
VLVSRCRLXUJKJW-NSIITZEYSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)[C@@H](n2cc(C3(c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)CC3)nn2)C(C)(C)C)cc1
Aliases
BDBM552713 (preferred) WO2022103411, Example S30B (source_name) BDBM552713 (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:BDBM552713 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552713 Open - 10.7270/Q2WM1HMJ
PubChem CID164607743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)[C@@H](n2cc(C3(c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)CC3)nn2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025553/BDB025553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025553/BDB025553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025553/BDB025553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025553/BDB025553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025553/BDB025553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552713 IC50 310 nM Moderate DOI: 10.7270/Q2WM1HMJ 1