< Back to small molecule database

BDBM50644834

E3L065001
Internal ID: BDB065001
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB065001/BDB065001.sdf
Basic Properties
Compound ID
E3L065001
Internal ID
BDB065001
Molecular formula
C28H35N5O4S
Molecular weight
537.686000
Exact mass
537.240976
XLogP
2.9213
TPSA
135.4200
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
MORRZWSYKJCXHP-ZFGGDYGUSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2(C#N)CC2)C(C)(C)C)cc1
Aliases
BDBM50644834 (preferred) (2S,4R)-1-[(2S)-2-[[2-(1-cyanocyclopropyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50644834 (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:BDBM50644834 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644834 Open - 10.7270/Q2B85DSN PMID: 38621319
PubChem CID177383342 Open -
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)CC2(C#N)CC2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065001/BDB065001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065001/BDB065001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065001/BDB065001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065001/BDB065001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065001/BDB065001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50644834 Kd 90 nM High DOI: 10.7270/Q2B85DSN
PMID: 38621319 		1