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BDBM50235631

E3L049213

Internal ID: BDB049213

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB049213/BDB049213.sdf

Basic Properties

Compound ID

E3L049213

Internal ID

BDB049213

Molecular formula

C27H35FN4O

Molecular weight

450.602000

Exact mass

450.279490

XLogP

3.5111

TPSA

30.0300

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

Ki unknown 0.29000000 nM
7 activity record(s) imported

InChIKey

HONKOMBKMLYRBQ-XWYQMZBESA-N

SMILES

CC(=O)N1CCN(c2ccc([C@H]3CN(C4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1

Aliases

BDBM50235631 (preferred) 1-[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethanone (source_name) BDBM50235631 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O75530	EED Polycomb protein EED	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50235631	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50235631	Open	-	10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576; 10.1021/acs.jmedchem.0c01344 PMID: 28254486; 28926243; 33283516
PubChem	CID132085494	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCN(c2ccc([C@H]3CN(C4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049213/BDB049213.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049213/BDB049213.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049213/BDB049213.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049213/BDB049213.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049213/BDB049213.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	IC50	33 nM	High	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	IC50	50 nM	High	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	Kd	4 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	Kd	2100 nM	Low	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	Ki	0.29 nM	Very high	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	Ki	0.29 nM	Very high	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235631	Ki	0.7 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1