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US20230312542, Example 161

E3L031197
Internal ID: BDB031197
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031197/BDB031197.sdf
Basic Properties
Compound ID
E3L031197
Internal ID
BDB031197
Molecular formula
C17H25N5O3
Molecular weight
347.419000
Exact mass
347.195740
XLogP
1.8193
TPSA
108.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
RPCAUYHTBIQUOA-RJTITELWSA-N
SMILES
CCCc1nc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc[nH]2)C(C)C)no1
Aliases
BDBM622039 (preferred) US20230312542, Example 161 (source_name) BDBM622039 (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:BDBM622039 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622039 Open - 10.7270/Q25H7MF8
PubChem CID156873449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc[nH]2)C(C)C)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031197/BDB031197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031197/BDB031197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031197/BDB031197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031197/BDB031197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031197/BDB031197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622039 Kd 30000 nM Low DOI: 10.7270/Q25H7MF8 1