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BDBM50446139

E3L056550

Internal ID: BDB056550

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/BDB056550/BDB056550.sdf

Basic Properties

Compound ID

E3L056550

Internal ID

BDB056550

Molecular formula

C22H24N4O4S

Molecular weight

440.525000

Exact mass

440.151826

XLogP

2.2356

TPSA

108.5600

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Kd unknown 1500.00000000 nM
6 activity record(s) imported

InChIKey

FEFYMYQFVDBQAU-MJGOQNOKSA-N

SMILES

Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1

Aliases

BDBM50446139 (preferred) (2S,4R)-4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (source_name) BDBM50446139 (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:BDBM50446139	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:BDBM50446139	medium ; target=Cullin-2
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50446139	medium ; target=Cullin-2
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50446139	medium ; target=Elongin-C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50446139	Open	-	10.7270/Q2WD43MN; 10.1021/ml400296c; 10.7270/Q20K2DC4; 10.7270/Q21G0RV2 PMID: 24436777; 38199162
PubChem	CID71608571	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)NCc2ccc(-c3scnc3C)cc2)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056550/BDB056550.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056550/BDB056550.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056550/BDB056550.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056550/BDB056550.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056550/BDB056550.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM50446139	IC50	19200 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM50446139	IC50	19200 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM50446139	IC50	19200 nM	Low	DOI: 10.7270/Q20K2DC4	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50446139	IC50	3200 nM	Low	DOI: 10.7270/Q21G0RV2 PMID: 38199162	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446139	IC50	19200 nM	Low	DOI: 10.7270/Q2WD43MN	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446139	Kd	1500 nM	Low	DOI: 10.1021/ml400296c PMID: 24436777	1