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H2N-Saraevhlrks-NH2

E3L052453

Internal ID: BDB052453

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB052453/BDB052453.sdf

Basic Properties

Compound ID

E3L052453

Internal ID

BDB052453

Molecular formula

C52H93N21O15

Molecular weight

1252.448000

Exact mass

1251.716001

XLogP

-8.5597

TPSA

621.3700

HBA / HBD

19 / 21

Rotatable bonds

Heavy atoms / rings

88 / 1

Activity summary

Ki unknown 20.00000000 nM
2 activity record(s) imported

InChIKey

BKHVBKFFOKJNGM-PLNXYSOQSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O

Aliases

BDBM50318542 (preferred) H2N-Saraevhlrks-NH2 (source_name) BDBM50318542 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50318542	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50318542	Open	-	10.1021/jm100139b PMID: 20575550
PubChem	CID46867010	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052453/BDB052453.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052453/BDB052453.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052453/BDB052453.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052453/BDB052453.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052453/BDB052453.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50318542	IC50	80 nM	High	DOI: 10.1021/jm100139b PMID: 20575550	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50318542	Ki	20 nM	High	DOI: 10.1021/jm100139b PMID: 20575550	1