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BDBM50637343

E3L064685
Internal ID: BDB064685
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064685/BDB064685.sdf
Basic Properties
Compound ID
E3L064685
Internal ID
BDB064685
Molecular formula
C27H32FN5O4S
Molecular weight
541.649000
Exact mass
541.215904
XLogP
2.6703
TPSA
135.4200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
GWPXWMDKBWUEDW-AGHHOFFYSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1F
Aliases
BDBM50637343 (preferred) BDBM50637343 (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:BDBM50637343 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637343 Open - 10.7270/Q21G0RV2 PMID: 38199162
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)C2(C#N)CC2)C(C)(C)C)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064685/BDB064685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064685/BDB064685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064685/BDB064685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064685/BDB064685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064685/BDB064685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637343 Kd 97 nM High DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1