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BDBM50235626

E3L049208

Internal ID: BDB049208

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB049208/BDB049208.sdf

Basic Properties

Compound ID

E3L049208

Internal ID

BDB049208

Molecular formula

C22H25BrFN3

Molecular weight

430.365000

Exact mass

429.121588

XLogP

4.6095

TPSA

11.4100

HBA / HBD

2 / 0

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

Ki unknown 10.00000000 nM
6 activity record(s) imported

InChIKey

ZNFRUVZPVKADAA-VGSWGCGISA-N

SMILES

CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12

Aliases

BDBM50235626 (preferred) (3r,4s)-1-[(2-Bromo-6-Fluorophenyl)methyl]-N,N-Dimethyl-4-(1-Methyl-1h-Indol-3-Yl)pyrrolidin-3-Amine (source_name) BDBM50235626 (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:BDBM50235626	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50235626	Open	-	10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576 PMID: 28254486; 28926243
PubChem	CID124220776	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049208/BDB049208.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049208/BDB049208.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049208/BDB049208.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049208/BDB049208.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049208/BDB049208.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235626	IC50	8300 nM	Low	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235626	IC50	4100 nM	Low	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235626	Kd	90 nM	High	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235626	Kd	150 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235626	Ki	10 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50235626	Ki	13 nM	High	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1