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BDBM50581592

E3L061398
Internal ID: BDB061398
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB061398/BDB061398.sdf
Basic Properties
Compound ID
E3L061398
Internal ID
BDB061398
Molecular formula
C37H49N5O7S
Molecular weight
707.894000
Exact mass
707.335270
XLogP
3.0096
TPSA
159.1900
HBA / HBD
9 / 4
Rotatable bonds
17
Heavy atoms / rings
50 / 4
Activity summary
Kd unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
ICMBHYKAABXGPK-LMGJUQTBSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)Cc2ccccc2)C(C)(C)C)cc1
Aliases
BDBM50581592 (preferred) BDBM50581592 (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:BDBM50581592 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581592 Open - 10.1021/acs.jmedchem.1c01496 PMID: 34881891
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)CCOCCOCCNC(=O)Cc2ccccc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061398/BDB061398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061398/BDB061398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061398/BDB061398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061398/BDB061398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061398/BDB061398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50581592 Kd 170 nM Moderate DOI: 10.1021/acs.jmedchem.1c01496
PMID: 34881891 		1