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VH101

E3L065857
Internal ID: LIG000427
E3-ligand related Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/LIG000427/LIG000427.sdf
Basic Properties
Compound ID
E3L065857
Internal ID
LIG000427
Molecular formula
C26H33FN4O4S
Molecular weight
516.639000
Exact mass
516.220655
XLogP
2.7295
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 16.00000000 nM
5 activity record(s) imported
InChIKey
GFNCBUDQFXZVNN-SVFBPWRDSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
Aliases
VH101 (preferred) BDBM50459943 (source_id) e3_ligand:14 (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:BDBM50459943 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:14 high
VHL
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459943 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 14 Open -
BindingDB BDBM50459943 Open - 10.1016/j.bmc.2023.117334; 10.1021/acs.jmedchem.7b00675 PMID: 37224698; 28853884
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50459943 BDBM50459943 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 Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000427/LIG000427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000427/LIG000427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000427/LIG000427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000427/LIG000427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000427/LIG000427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459943 Kd 90 nM High DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459943 Kd 44 nM High DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459943 Kd 24 nM High DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459943 Kd 16 nM High DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50459943 Kd 44 nM High DOI: 10.1016/j.bmc.2023.117334
PMID: 37224698 		1