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BDBM50607709

E3L062972

Internal ID: BDB062972

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB062972/BDB062972.sdf

Basic Properties

Compound ID

E3L062972

Internal ID

BDB062972

Molecular formula

C74H92N14O21S

Molecular weight

1545.694000

Exact mass

1544.628217

XLogP

0.4696

TPSA

543.0400

HBA / HBD

20 / 17

Rotatable bonds

Heavy atoms / rings

110 / 8

Activity summary

Kd > 2000.00000000 nM
1 activity record(s) imported

InChIKey

FXLAGHGNAGPJGH-QBZGUAMPSA-N

SMILES

CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCCC[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(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C

Aliases

BDBM50607709 (preferred) BDBM50607709 (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:BDBM50607709	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50607709	Open	-	10.7270/Q2VD73K1 PMID: 36378254

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCCC[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(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)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/BDB062972/BDB062972.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062972/BDB062972.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062972/BDB062972.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062972/BDB062972.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062972/BDB062972.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607709	Kd	>2000 nM	Low	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1