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BDBM50637339

E3L064681
Internal ID: BDB064681
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064681/BDB064681.sdf
Basic Properties
Compound ID
E3L064681
Internal ID
BDB064681
Molecular formula
C27H33N5O4S
Molecular weight
523.659000
Exact mass
523.225326
XLogP
4.2042
TPSA
113.0800
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 43.00000000 nM
2 activity record(s) imported
InChIKey
LUBCKIRZHKYOOW-UIFSOBQWSA-N
SMILES
Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2(C)NC(c3ccc(-c4scnc4C)cc3)=NO2)C(C)(C)C)on1
Aliases
BDBM50637339 (preferred) BDBM50637339 (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:BDBM50637339 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637339 Open - 10.7270/Q21G0RV2 PMID: 38199162
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2(C)NC(c3ccc(-c4scnc4C)cc3)=NO2)C(C)(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064681/BDB064681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064681/BDB064681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064681/BDB064681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064681/BDB064681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064681/BDB064681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637339 IC50 110 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637339 Kd 43 nM High DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1