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BDBM50542272

E3L060011
Internal ID: BDB060011
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB060011/BDB060011.sdf
Basic Properties
Compound ID
E3L060011
Internal ID
BDB060011
Molecular formula
C18H20ClN3O4
Molecular weight
377.828000
Exact mass
377.114234
XLogP
1.4571
TPSA
95.6700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 117000.00000000 nM
1 activity record(s) imported
InChIKey
UGZKBQSCCGQTLZ-CJNGLKHVSA-N
SMILES
Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccccc2Cl)on1
Aliases
BDBM50542272 (preferred) (2S,4R)-N-[(2-chlorophenyl)methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (source_name) BDBM50542272 (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:BDBM50542272 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542272 Open - 10.1021/acs.jmedchem.9b01451 PMID: 32142281
PubChem CID57382178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccccc2Cl)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060011/BDB060011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060011/BDB060011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060011/BDB060011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060011/BDB060011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060011/BDB060011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50542272 IC50 117000 nM Low DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1