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BDBM223986

E3L010471

Internal ID: BDB010471

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB010471/BDB010471.sdf

Basic Properties

Compound ID

E3L010471

Internal ID

BDB010471

Molecular formula

C24H28FN3

Molecular weight

377.507000

Exact mass

377.226726

XLogP

4.3343

TPSA

11.4100

HBA / HBD

2 / 0

Rotatable bonds

Heavy atoms / rings

28 / 5

Activity summary

Ki unknown 1.00000000 nM
8 activity record(s) imported

InChIKey

XAWMNFFOVCNWGF-OIBXWCBGSA-N

SMILES

CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12

Aliases

BDBM223986 (preferred) (3r,4s)-1-[(1s)-7-Fluoro-2,3-Dihydro-1h-Inden-1-Yl]-N,N-Dimethyl-4-(1-Methyl-1h-Indol-3-Yl)pyrrolidin-3-Amine (source_name) BDBM223986 (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:BDBM223986	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM223986	Open	-	10.1038/nchembio.2306; 10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576; 10.7270/Q2DN4921 PMID: 28135237; 28254486; 28926243; 35093670
PubChem	CID123132216	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010471/BDB010471.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010471/BDB010471.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010471/BDB010471.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010471/BDB010471.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010471/BDB010471.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	IC50	290 nM	Moderate	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	IC50	660 nM	Moderate	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	IC50	290 nM	Moderate	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	Kd	10 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	Ki	1 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	Ki	1 nM	Very high	DOI: 10.1038/nchembio.2306 PMID: 28135237	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	Ki	11 nM	High	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223986	Ki	11 nM	High	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1