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BDBM50636963

E3L064612

Internal ID: BDB064612

Activity data available Local docking-ready structure

Dock with P40337

Structure

/e3_file/ligand_db/generated/BDB064612/BDB064612.sdf

Basic Properties

Compound ID

E3L064612

Internal ID

BDB064612

Molecular formula

C28H34N4O5

Molecular weight

506.603000

Exact mass

506.252920

XLogP

1.1328

TPSA

141.8300

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

Kd unknown 3900.00000000 nM
2 activity record(s) imported

InChIKey

XEHNTJSSCCCMQK-JLLPCOHGSA-N

SMILES

CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1(C)CC1

Aliases

BDBM50636963 (preferred) (2S,4R)-1-[(2S)-2-acetamido-2-(1-methylcyclopropyl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636963 (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:BDBM50636963	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50636963	Open	-	10.7270/Q23B64QB PMID: 38809766
PubChem	CID177375032	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1(C)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064612/BDB064612.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064612/BDB064612.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064612/BDB064612.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064612/BDB064612.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064612/BDB064612.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50636963	Kd	3900 nM	Low	DOI: 10.7270/Q23B64QB PMID: 38809766	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50636963	Kd	15400 nM	Low	DOI: 10.7270/Q23B64QB PMID: 38809766	1