< Back to small molecule database

US20230312542, Example 61

E3L031157
Internal ID: BDB031157
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031157/BDB031157.sdf
Basic Properties
Compound ID
E3L031157
Internal ID
BDB031157
Molecular formula
C23H28N4O5
Molecular weight
440.500000
Exact mass
440.205970
XLogP
3.1560
TPSA
113.7100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
PUJGWCFVWOMGJA-LJWDBMQJSA-N
SMILES
COc1cccc(-c2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]2)c1
Aliases
BDBM621999 (preferred) US20230312542, Example 61 (source_name) BDBM621999 (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:BDBM621999 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621999 Open - 10.7270/Q25H7MF8
PubChem CID156873403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031157/BDB031157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031157/BDB031157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031157/BDB031157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031157/BDB031157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031157/BDB031157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM621999 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1