< Back to small molecule database

US20230312542, Example 111

E3L031181
Internal ID: BDB031181
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031181/BDB031181.sdf
Basic Properties
Compound ID
E3L031181
Internal ID
BDB031181
Molecular formula
C27H33N5O5
Molecular weight
507.591000
Exact mass
507.248169
XLogP
3.1101
TPSA
124.7900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Kd < 1000.00000000 nM
1 activity record(s) imported
InChIKey
WJNAJYHCXUNFEN-YQVSFNRTSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N3CCC(c4ccccc4)C3)c[nH]2)C(C)C)on1
Aliases
BDBM622023 (preferred) US20230312542, Example 111 (source_name) BDBM622023 (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:BDBM622023 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622023 Open - 10.7270/Q25H7MF8
PubChem CID156873346 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(c4ccccc4)C3)c[nH]2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031181/BDB031181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031181/BDB031181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031181/BDB031181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031181/BDB031181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031181/BDB031181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622023 Kd <1000 nM Uncertain DOI: 10.7270/Q25H7MF8 1