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US20230312542, Example 107

E3L031179
Internal ID: BDB031179
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031179/BDB031179.sdf
Basic Properties
Compound ID
E3L031179
Internal ID
BDB031179
Molecular formula
C27H33N5O6
Molecular weight
523.590000
Exact mass
523.243084
XLogP
2.7739
TPSA
134.0200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
Kd < 1000.00000000 nM
1 activity record(s) imported
InChIKey
UHNKVQARRLJHJV-APZJKXHZSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N3CCC(Oc4ccccc4)C3)c[nH]2)C(C)C)on1
Aliases
BDBM622021 (preferred) US20230312542, Example 107 (source_name) BDBM622021 (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:BDBM622021 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622021 Open - 10.7270/Q25H7MF8
PubChem CID156873378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N3CCC(Oc4ccccc4)C3)c[nH]2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031179/BDB031179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031179/BDB031179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031179/BDB031179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031179/BDB031179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031179/BDB031179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622021 Kd <1000 nM Uncertain DOI: 10.7270/Q25H7MF8 1