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BDBM50465586

E3L057252

Internal ID: BDB057252

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB057252/BDB057252.sdf

Basic Properties

Compound ID

E3L057252

Internal ID

BDB057252

Molecular formula

C25H27N3O2

Molecular weight

401.510000

Exact mass

401.210327

XLogP

4.6207

TPSA

56.1500

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

30 / 5

Activity summary

Ki unknown 9.40000000 nM
4 activity record(s) imported

InChIKey

HMOMQPHKMPWUKJ-OAQYLSRUSA-N

SMILES

COc1cc(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C

Aliases

BDBM50465586 (preferred) N-[(1R)-7-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxy-4-methylbenzamide (source_name) BDBM50465586 (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:BDBM50465586	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465586	Open	-	10.7270/Q2319Z71; 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem	CID138470399	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057252/BDB057252.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057252/BDB057252.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057252/BDB057252.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057252/BDB057252.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057252/BDB057252.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50465586	IC50	>20000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00375 PMID: 29889518	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50465586	Ki	9.4 nM	Very high	DOI: 10.1021/acs.jmedchem.8b00375 PMID: 29889518	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50465586	Ki	27 nM	High	DOI: 10.7270/Q2319Z71	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50465586	Ki	27 nM	High	DOI: 10.1021/acs.jmedchem.8b00375 PMID: 29889518	1