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BDBM50404375

E3L055206
Internal ID: BDB055206
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB055206/BDB055206.sdf
Basic Properties
Compound ID
E3L055206
Internal ID
BDB055206
Molecular formula
C57H80N8O14S2
Molecular weight
1165.443000
Exact mass
1164.523541
XLogP
4.1614
TPSA
278.6400
HBA / HBD
18 / 6
Rotatable bonds
29
Heavy atoms / rings
81 / 6
Activity summary
Kd unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
RBXRNYWJBSBHDG-UVGSMQMLSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
Aliases
BDBM50404375 (preferred) BDBM50404375 (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:BDBM50404375 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50404375 Open - 10.7270/Q2833X64 PMID: 35763424
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](NC(=O)COCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055206/BDB055206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055206/BDB055206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055206/BDB055206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055206/BDB055206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055206/BDB055206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50404375 Kd 11 nM High DOI: 10.7270/Q2833X64
PMID: 35763424 		1