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BDBM50099053

E3L045705
Internal ID: BDB045705
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045705/BDB045705.sdf
Basic Properties
Compound ID
E3L045705
Internal ID
BDB045705
Molecular formula
C32H39N5O5S
Molecular weight
605.761000
Exact mass
605.267190
XLogP
3.1048
TPSA
140.7300
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
43 / 4
Activity summary
Kd unknown 2040.00000000 nM
1 activity record(s) imported
InChIKey
VUJPBNGLVYQRDU-ARXPIFDKSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccccc1
Aliases
BDBM50099053 (preferred) BDBM50099053 (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:BDBM50099053 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099053 Open - 10.1021/jm5011258 PMID: 25166285
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045705/BDB045705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045705/BDB045705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045705/BDB045705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045705/BDB045705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045705/BDB045705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099053 Kd 2040 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1