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BDBM50459952

E3L057000

Internal ID: BDB057000

Activity data available Local docking-ready structure

Dock with P40337 Dock with P62877 Dock with Q13617 Dock with Q15369

Structure

/e3_file/ligand_db/generated/BDB057000/BDB057000.sdf

Basic Properties

Compound ID

E3L057000

Internal ID

BDB057000

Molecular formula

C25H34N4O4S

Molecular weight

486.638000

Exact mass

486.230077

XLogP

2.5895

TPSA

102.8400

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

Kd unknown 5500.00000000 nM
5 activity record(s) imported

InChIKey

IIPLOHQVELTIPV-RZUBCFFCSA-N

SMILES

CC(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C

Aliases

BDBM50459952 (preferred) (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50459952 (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:BDBM50459952	medium ; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P62877	RBX1;RNF75;ROC1 E3 ubiquitin-protein ligase RBX1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50459952	medium ; target=Cullin-2
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50459952	medium ; target=Cullin-2
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50459952	medium ; target=Elongin-C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50459952	Open	-	10.7270/Q2WD43MN; 10.7270/Q20K2DC4; 10.1021/acs.jmedchem.7b00675 PMID: 28853884
PubChem	CID122528924	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057000/BDB057000.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057000/BDB057000.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057000/BDB057000.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057000/BDB057000.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057000/BDB057000.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM50459952	IC50	33500 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM50459952	IC50	33500 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM50459952	IC50	33500 nM	Low	DOI: 10.7270/Q20K2DC4	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50459952	Kd	5500 nM	Low	DOI: 10.1021/acs.jmedchem.7b00675 PMID: 28853884	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50459952	IC50	33500 nM	Low	DOI: 10.7270/Q2WD43MN	1