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BDBM50099057

E3L045708
Internal ID: BDB045708
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045708/BDB045708.sdf
Basic Properties
Compound ID
E3L045708
Internal ID
BDB045708
Molecular formula
C27H37N5O5S
Molecular weight
543.690000
Exact mass
543.251540
XLogP
1.7520
TPSA
140.7300
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 3
Activity summary
Kd unknown 943.00000000 nM
1 activity record(s) imported
InChIKey
XVRBUTOOZZNCGK-ZERUQHPESA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50099057 (preferred) (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50099057 (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:BDBM50099057 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099057 Open - 10.1021/jm5011258 PMID: 25166285
PubChem CID118717524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045708/BDB045708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045708/BDB045708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045708/BDB045708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045708/BDB045708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045708/BDB045708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099057 Kd 943 nM Moderate DOI: 10.1021/jm5011258
PMID: 25166285 		1