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LIG000033

E3L065463
Internal ID: LIG000033
E3-ligand related Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/LIG000033/LIG000033.sdf
Basic Properties
Compound ID
E3L065463
Internal ID
LIG000033
Molecular formula
C33H41N5O5S
Molecular weight
619.788000
Exact mass
619.282840
XLogP
2.9748
TPSA
140.7300
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
44 / 4
Activity summary
Kd unknown 291.00000000 nM
1 activity record(s) imported
InChIKey
ALYDGEQICGMVIP-UYIZUTNXSA-N
SMILES
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50099055 (source_id) e3_ligand:7 (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:BDBM50099055 medium
; target=von Hippel-Lindau disease tumor suppressor
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 direct_binder e3_ligand Yes Yes medium e3_ligand:7 high
VHL
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 7 Open -
BindingDB BDBM50099055 Open - 10.1021/jm5011258 PMID: 25166285
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50099055 BDBM50099055 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000033/LIG000033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000033/LIG000033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000033/LIG000033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000033/LIG000033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000033/LIG000033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099055 Kd 291 nM Moderate DOI: 10.1021/jm5011258
PMID: 25166285 		1