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LIG000951

E3L066381
Internal ID: LIG000951
E3-ligand related Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/LIG000951/LIG000951.sdf
Basic Properties
Compound ID
E3L066381
Internal ID
LIG000951
Molecular formula
C24H31FN4O4S
Molecular weight
490.601000
Exact mass
490.205005
XLogP
2.1953
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 3
Activity summary
Kd unknown 244.00000000 nM
1 activity record(s) imported
InChIKey
MNNVXLLCYGGFOQ-VNYTWHDVSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50628930 (source_id) e3_ligand:16 (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		 direct_binder e3_ligand Yes Yes medium e3_ligand:16 high
VHL
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50628930 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 16 Open -
BindingDB BDBM50628930 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50628930 BDBM50628930 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](C(=O)N1C[C@H](O)[C@H](F)[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/LIG000951/LIG000951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000951/LIG000951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000951/LIG000951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000951/LIG000951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000951/LIG000951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628930 Kd 244 nM Moderate DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1