< Back to small molecule database

BDBM50636950

E3L064599
Internal ID: BDB064599
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064599/BDB064599.sdf
Basic Properties
Compound ID
E3L064599
Internal ID
BDB064599
Molecular formula
C28H34N4O5
Molecular weight
506.603000
Exact mass
506.252920
XLogP
1.1328
TPSA
141.8300
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
Kd > 51800.00000000 nM
2 activity record(s) imported
InChIKey
LNEHOBMDKKUHHQ-DHMIZTNRSA-N
SMILES
CC(=O)N[C@]1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1(C)C
Aliases
BDBM50636950 (preferred) (2S,4R)-1-[(1R)-1-acetamido-2,2-dimethylcyclopropanecarbonyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636950 (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:BDBM50636950 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636950 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@]1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064599/BDB064599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064599/BDB064599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064599/BDB064599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064599/BDB064599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064599/BDB064599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636950 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636950 Kd >51800 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1