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BDBM50446138

E3L056549

Internal ID: BDB056549

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369

Structure

/e3_file/ligand_db/generated/BDB056549/BDB056549.sdf

Basic Properties

Compound ID

E3L056549

Internal ID

BDB056549

Molecular formula

C21H22N4O5

Molecular weight

410.430000

Exact mass

410.159020

XLogP

1.4587

TPSA

121.7000

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

IC50 unknown 4100.00000000 nM
14 activity record(s) imported

InChIKey

HFCLIEBJTGJKSV-AEFFLSMTSA-N

SMILES

Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1

Aliases

BDBM50446138 (preferred) (4r)-4-Hydroxy-1-[(3-Methylisoxazol-5-Yl)acetyl]-N-[4-(1,3-Oxazol-5-Yl)benzyl]-L-Prolinamide (source_name) BDBM50446138 (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:BDBM50446138	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50446138	medium ; target=Elongin-C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50446138	Open	-	10.1021/jm400386j; 10.1021/acs.jmedchem.9b01451; 10.7270/Q2M049PD; 10.7270/Q21G0RV2; 10.1021/jm5011258; 10.1021/ml400296c; 10.1021/acs.jmedchem.2c01882; 10.1016/j.bmcl.2014.03.095; 10.1021/acs.jmedchem.3c00434; 10.1016/j.ejmech.2023.115444 PMID: 23977883; 32142281; 36206538; 38199162; 25166285; 24436777; 36821822; 24751445; 37708384; 37178483
PubChem	CID56684144	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(-c3cnco3)cc2)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056549/BDB056549.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056549/BDB056549.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056549/BDB056549.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056549/BDB056549.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056549/BDB056549.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.1016/j.bmcl.2014.03.095 PMID: 24751445	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.1016/j.ejmech.2023.115444 PMID: 37178483	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.1021/acs.jmedchem.3c00434 PMID: 37708384	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50446138	Kd	5400 nM	Low	DOI: 10.1016/j.ejmech.2023.115444 PMID: 37178483	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50446138	Kd	5400 nM	Low	DOI: 10.1021/acs.jmedchem.3c00434 PMID: 37708384	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.1021/jm400386j PMID: 23977883	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.7270/Q2M049PD PMID: 36206538	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	IC50	4100 nM	Low	DOI: 10.7270/Q21G0RV2 PMID: 38199162	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	Kd	5400 nM	Low	DOI: 10.7270/Q2M049PD PMID: 36206538	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	Kd	5500 nM	Low	DOI: 10.1021/ml400296c PMID: 24436777	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	Kd	5300 nM	Low	DOI: 10.1021/jm5011258 PMID: 25166285	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	Kd	5400 nM	Low	DOI: 10.7270/Q21G0RV2 PMID: 38199162	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM50446138	Kd	5000 nM	Low	DOI: 10.1021/acs.jmedchem.2c01882 PMID: 36821822	1