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BDBM50636993

E3L064642
Internal ID: BDB064642
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064642/BDB064642.sdf
Basic Properties
Compound ID
E3L064642
Internal ID
BDB064642
Molecular formula
C25H28N6O4
Molecular weight
476.537000
Exact mass
476.217203
XLogP
0.4281
TPSA
143.4400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Kd > 51800.00000000 nM
2 activity record(s) imported
InChIKey
RHZOTCXCDVIRPN-VSKRKVRLSA-N
SMILES
Cc1cn(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)nn1
Aliases
BDBM50636993 (preferred) (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide (source_name) BDBM50636993 (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:BDBM50636993 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636993 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064642/BDB064642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064642/BDB064642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064642/BDB064642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064642/BDB064642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064642/BDB064642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636993 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636993 Kd >51800 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1