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BDBM50014095

E3L043832

Internal ID: BDB043832

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB043832/BDB043832.sdf

Basic Properties

Compound ID

E3L043832

Internal ID

BDB043832

Molecular formula

C18H20ClN3O4

Molecular weight

377.828000

Exact mass

377.114234

XLogP

1.4571

TPSA

95.6700

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

IC50 unknown 117.00000000 nM
5 activity record(s) imported

InChIKey

LITPAOYSUGZCNV-ZBFHGGJFSA-N

SMILES

Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2cccc(Cl)c2)on1

Aliases

BDBM50014095 (preferred) (2S,4R)-N-[(3-Chlorophenyl)methyl]-4-hydroxy-1-[2-(3-methyl-5-isoxazolyl)acetyl]-2-pyrrolidinecarboxamide (source_name) BDBM50014095 (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:BDBM50014095	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50014095	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50014095	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014095	Open	-	10.7270/Q2M049PD; 10.7270/Q21G0RV2; 10.1016/j.bmcl.2014.03.095 PMID: 36206538; 38199162; 24751445
PubChem	CID57381960	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2cccc(Cl)c2)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043832/BDB043832.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043832/BDB043832.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043832/BDB043832.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043832/BDB043832.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043832/BDB043832.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50014095	IC50	117 nM	Moderate	DOI: 10.7270/Q21G0RV2 PMID: 38199162	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50014095	IC50	117000 nM	Low	DOI: 10.7270/Q2M049PD PMID: 36206538	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM50014095	IC50	117000 nM	Low	DOI: 10.1016/j.bmcl.2014.03.095 PMID: 24751445	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50014095	IC50	117000 nM	Low	DOI: 10.1016/j.bmcl.2014.03.095 PMID: 24751445	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM50014095	IC50	117000 nM	Low	DOI: 10.1016/j.bmcl.2014.03.095 PMID: 24751445	1