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BDBM223985

E3L010470

Internal ID: BDB010470

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB010470/BDB010470.sdf

Basic Properties

Compound ID

E3L010470

Internal ID

BDB010470

Molecular formula

C23H28FN3

Molecular weight

365.496000

Exact mass

365.226726

XLogP

4.1554

TPSA

11.4100

HBA / HBD

2 / 0

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

Ki unknown 4.00000000 nM
7 activity record(s) imported

InChIKey

MJNFUMWCOKCILM-OFNKIYASSA-N

SMILES

Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1

Aliases

BDBM223985 (preferred) rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine (2) (source_name) BDBM223985 (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:BDBM223985	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM223985	Open	-	10.1038/nchembio.2306; 10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576; 10.1021/acs.jmedchem.0c01344 PMID: 28135237; 28254486; 28926243; 33283516
PubChem	CID126962003	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010470/BDB010470.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010470/BDB010470.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010470/BDB010470.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010470/BDB010470.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010470/BDB010470.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223985	IC50	2400 nM	Low	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	2 source records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223985	Kd	6 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223985	Ki	4 nM	Very high	DOI: 10.1038/nchembio.2306 PMID: 28135237	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223985	Ki	4 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223985	Ki	12 nM	High	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223985	Ki	12 nM	High	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1