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BDBM50607731

E3L062994

Internal ID: BDB062994

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB062994/BDB062994.sdf

Basic Properties

Compound ID

E3L062994

Internal ID

BDB062994

Molecular formula

C46H67N11O15

Molecular weight

1014.104000

Exact mass

1013.481810

XLogP

-3.5414

TPSA

413.8900

HBA / HBD

13 / 12

Rotatable bonds

Heavy atoms / rings

72 / 3

Activity summary

Ki unknown 313.00000000 nM
3 activity record(s) imported

InChIKey

OYZWCBHNXUMCPU-XTDTXPIQSA-N

SMILES

CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C

Aliases

BDBM50607731 (preferred) BDBM50607731 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9BQA1	WDR77;MEP50;WD45;HKMT1069;Nbla10071 Methylosome protein WDR77	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50607731	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50607731	Open	-	10.7270/Q2VD73K1 PMID: 36378254

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062994/BDB062994.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062994/BDB062994.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062994/BDB062994.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062994/BDB062994.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062994/BDB062994.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607731	IC50	1060 nM	Low	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607731	IC50	1170 nM	Low	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607731	Ki	313 nM	Moderate	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1