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US20230312542, Example 108

E3L031180
Internal ID: BDB031180
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031180/BDB031180.sdf
Basic Properties
Compound ID
E3L031180
Internal ID
BDB031180
Molecular formula
C26H31N5O5
Molecular weight
493.564000
Exact mass
493.232519
XLogP
2.7200
TPSA
124.7900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Kd < 1000.00000000 nM
1 activity record(s) imported
InChIKey
DWVLYEMUWYKLRH-KPNPHKMBSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N3CC(c4ccccc4)C3)c[nH]2)C(C)C)on1
Aliases
BDBM622022 (preferred) US20230312542, Example 108 (source_name) BDBM622022 (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:BDBM622022 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622022 Open - 10.7270/Q25H7MF8
PubChem CID156873496 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)N3CC(c4ccccc4)C3)c[nH]2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031180/BDB031180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031180/BDB031180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031180/BDB031180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031180/BDB031180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031180/BDB031180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622022 Kd <1000 nM Uncertain DOI: 10.7270/Q25H7MF8 1