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US10730870, Example 208

E3L019466
Internal ID: BDB019466
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB019466/BDB019466.sdf
Basic Properties
Compound ID
E3L019466
Internal ID
BDB019466
Molecular formula
C25H30N4O5S
Molecular weight
498.605000
Exact mass
498.193691
XLogP
3.1329
TPSA
117.7900
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
DRLPBXWROOXNQA-XQBPLPMBSA-N
SMILES
COc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
Aliases
BDBM454981 (preferred) US10730870, Example 208 (source_name) BDBM454981 (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:BDBM454981 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454981 Open - 10.7270/Q2WD43MN
PubChem CID122528973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019466/BDB019466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019466/BDB019466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019466/BDB019466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019466/BDB019466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019466/BDB019466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454981 Kd 13000 nM Low DOI: 10.7270/Q2WD43MN 1