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BDBM50586758

E3L061761
Internal ID: BDB061761
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB061761/BDB061761.sdf
Basic Properties
Compound ID
E3L061761
Internal ID
BDB061761
Molecular formula
C51H64ClN9O8S2
Molecular weight
1030.715000
Exact mass
1029.400780
XLogP
6.2328
TPSA
211.4900
HBA / HBD
14 / 4
Rotatable bonds
21
Heavy atoms / rings
71 / 7
Activity summary
Kd unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
IEUOSJXYLRSZRR-QLMRCLNASA-N
SMILES
CC[C@@H](C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
Aliases
BDBM50586758 (preferred) BDBM50586758 (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:BDBM50586758 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586758 Open - 10.1021/acs.jmedchem.1c01532 PMID: 34652918
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061761/BDB061761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061761/BDB061761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061761/BDB061761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061761/BDB061761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061761/BDB061761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50586758 Kd 102 nM Moderate DOI: 10.1021/acs.jmedchem.1c01532
PMID: 34652918 		1