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BDBM50609394

E3L063034
Internal ID: BDB063034
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB063034/BDB063034.sdf
Basic Properties
Compound ID
E3L063034
Internal ID
BDB063034
Molecular formula
C20H28N2O5
Molecular weight
376.453000
Exact mass
376.199822
XLogP
1.4874
TPSA
95.9400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 2
Activity summary
Kd unknown 45500.00000000 nM
2 activity record(s) imported
InChIKey
LUXKEEIMLQRZAH-CVEARBPZSA-N
SMILES
COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
Aliases
BDBM50609394 (preferred) methyl 4-[[[(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]benzoate (source_name) BDBM50609394 (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:BDBM50609394 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609394 Open - 10.7270/Q2M049PD PMID: 36206538
PubChem CID168317737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063034/BDB063034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063034/BDB063034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063034/BDB063034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063034/BDB063034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063034/BDB063034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50609394 IC50 53200 nM Low DOI: 10.7270/Q2M049PD
PMID: 36206538 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50609394 Kd 45500 nM Low DOI: 10.7270/Q2M049PD
PMID: 36206538 		1