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US20230312542, Example 35

E3L031149
Internal ID: BDB031149
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031149/BDB031149.sdf
Basic Properties
Compound ID
E3L031149
Internal ID
BDB031149
Molecular formula
C28H36N6O4S
Molecular weight
552.701000
Exact mass
552.251875
XLogP
3.2989
TPSA
131.5200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
FWEJPWJHGQUJLN-JCTONOIOSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc(C(=O)N(C)Cc2ccc(-c3scnc3C)cc2)c[nH]1)C(C)(C)C
Aliases
BDBM621991 (preferred) US20230312542, Example 35 (source_name) BDBM621991 (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:BDBM621991 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621991 Open - 10.7270/Q25H7MF8
PubChem CID156873205 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc(C(=O)N(C)Cc2ccc(-c3scnc3C)cc2)c[nH]1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031149/BDB031149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031149/BDB031149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031149/BDB031149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031149/BDB031149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031149/BDB031149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM621991 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1