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BDBM50014097

E3L043834

Internal ID: BDB043834

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369

Structure

/e3_file/ligand_db/generated/BDB043834/BDB043834.sdf

Basic Properties

Compound ID

E3L043834

Internal ID

BDB043834

Molecular formula

C24H26N4O3S

Molecular weight

450.564000

Exact mass

450.172562

XLogP

2.9009

TPSA

108.5500

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 unknown 670.00000000 nM
6 activity record(s) imported

InChIKey

AFUSGLDYQSDIEU-NQIIRXRSSA-N

SMILES

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1

Aliases

BDBM50014097 (preferred) (2s,4r)-1-(3-Amino-2-Methylbenzoyl)-4-Hydroxy-N-(4-(4-Methylthiazol-5-Yl)benzyl)pyrrolidine-2-Carboxamide (source_name) BDBM50014097 (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:BDBM50014097	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50014097	medium ; target=Elongin-C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014097	Open	-	10.1016/j.ejmech.2023.115444; 10.1021/acs.jmedchem.8b01596; 10.1021/acs.jmedchem.9b01451; 10.1016/j.bmcl.2014.03.095; 10.7270/Q21G0RV2 PMID: 37178483; 30682255; 32142281; 24751445; 38199162
PubChem	CID66545747	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043834/BDB043834.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043834/BDB043834.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043834/BDB043834.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043834/BDB043834.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043834/BDB043834.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50014097	IC50	900 nM	Moderate	DOI: 10.7270/Q21G0RV2 PMID: 38199162	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50014097	IC50	10080 nM	Low	DOI: 10.7270/Q21G0RV2 PMID: 38199162	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50014097	IC50	900 nM	Moderate	DOI: 10.1016/j.bmcl.2014.03.095 PMID: 24751445	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50014097	IC50	670 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50014097	IC50	900 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b01596 PMID: 30682255	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50014097	Ki	670 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115444 PMID: 37178483	1