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BDBM50636964

E3L064613
Internal ID: BDB064613
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064613/BDB064613.sdf
Basic Properties
Compound ID
E3L064613
Internal ID
BDB064613
Molecular formula
C30H33F3N4O5
Molecular weight
586.611000
Exact mass
586.240305
XLogP
2.0653
TPSA
141.8300
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 2400.00000000 nM
2 activity record(s) imported
InChIKey
KWCSVQBICAYRDN-FYDQNBHISA-N
SMILES
CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C12CC(C(F)(F)F)(C1)C2
Aliases
BDBM50636964 (preferred) BDBM50636964 (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:BDBM50636964 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636964 Open - 10.7270/Q23B64QB PMID: 38809766
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C12CC(C(F)(F)F)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064613/BDB064613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064613/BDB064613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064613/BDB064613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064613/BDB064613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064613/BDB064613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636964 Kd 2400 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636964 Kd 6600 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1