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US20230312542, Example 102

E3L031178
Internal ID: BDB031178
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031178/BDB031178.sdf
Basic Properties
Compound ID
E3L031178
Internal ID
BDB031178
Molecular formula
C29H30F3N5O4
Molecular weight
569.584000
Exact mass
569.224989
XLogP
5.0829
TPSA
106.5100
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
VITQYSMFYAGIMR-KCMCBEJSSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nccn2Cc2ccnc(-c3ccc(C(F)(F)F)cc3)c2)C(C)C)on1
Aliases
BDBM622020 (preferred) US20230312542, Example 102 (source_name) BDBM622020 (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:BDBM622020 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622020 Open - 10.7270/Q25H7MF8
PubChem CID156873267 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]2c2nccn2Cc2ccnc(-c3ccc(C(F)(F)F)cc3)c2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031178/BDB031178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031178/BDB031178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031178/BDB031178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031178/BDB031178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031178/BDB031178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622020 Kd 30000 nM Low DOI: 10.7270/Q25H7MF8 1