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BDBM50241662

E3L049520

Internal ID: BDB049520

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB049520/BDB049520.sdf

Basic Properties

Compound ID

E3L049520

Internal ID

BDB049520

Molecular formula

C26H35FN4O2S

Molecular weight

486.657000

Exact mass

486.246476

XLogP

2.9242

TPSA

47.1000

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

Ki unknown 0.30000000 nM
8 activity record(s) imported

InChIKey

REVJNSVNICWODC-KIDMSAQOSA-N

SMILES

CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1

Aliases

BDBM50241662 (preferred) (3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine (source_name) BDBM50241662 (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:BDBM50241662	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50241662	Open	-	10.1021/acs.jmedchem.7b00576; 10.1021/acs.jmedchem.0c01344; 10.1016/j.ejmech.2017.04.047; 10.1021/acs.jmedchem.1c01059; 10.7270/Q2G73JZP; 10.7270/Q27S7T09 PMID: 28926243; 33283516; 28478342; 34613724; 34351144; 35224495
PubChem	CID123132213	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049520/BDB049520.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049520/BDB049520.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049520/BDB049520.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049520/BDB049520.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049520/BDB049520.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	IC50	7 nM	Very high	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	IC50	4.8 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01059 PMID: 34613724	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	Kd	1.5 nM	Very high	DOI: 10.7270/Q27S7T09 PMID: 35224495	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	Kd	1.5 nM	Very high	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	Kd	1.5 nM	Very high	DOI: 10.7270/Q2G73JZP PMID: 34351144	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	Kd	2 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	Ki	0.31 nM	Very high	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50241662	Ki	0.3 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1