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US10730870, Example 207

E3L019465
Internal ID: BDB019465
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB019465/BDB019465.sdf
Basic Properties
Compound ID
E3L019465
Internal ID
BDB019465
Molecular formula
C27H34N4O4S
Molecular weight
510.660000
Exact mass
510.230077
XLogP
4.3838
TPSA
108.5600
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
DMLMBVLXCGBBOO-HOUBMWHVSA-N
SMILES
CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1
Aliases
BDBM454980 (preferred) US10730870, Example 207 (source_name) BDBM454980 (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:BDBM454980 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454980 Open - 10.7270/Q2WD43MN
PubChem CID122528970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019465/BDB019465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019465/BDB019465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019465/BDB019465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019465/BDB019465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019465/BDB019465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454980 Kd 240 nM Moderate DOI: 10.7270/Q2WD43MN 1