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BDBM259347

E3L012101

Internal ID: BDB012101

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012101/BDB012101.sdf

Basic Properties

Compound ID

E3L012101

Internal ID

BDB012101

Molecular formula

C23H31N3O4S

Molecular weight

445.585000

Exact mass

445.203527

XLogP

4.0161

TPSA

91.5000

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 251.00000000 nM
8 activity record(s) imported

InChIKey

WEWBQPFPCRBHDO-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(CNC(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)C3)c2C)c(=O)[nH]1

Aliases

BDBM259347 (preferred) Tert-butyl 3-(4-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-3-methylthiophen-2-yl)pyrrolidine-1-carboxylate (source_name) BDBM259347 (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:BDBM259347	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259347	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259347	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID86763479	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C)c(CNC(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)C3)c2C)c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012101/BDB012101.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012101/BDB012101.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012101/BDB012101.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012101/BDB012101.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012101/BDB012101.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259347	IC50	3981 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259347	IC50	3981 nM	Low	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259347	IC50	3981 nM	Low	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259347	IC50	251 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259347	IC50	251 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259347	IC50	251 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259347	IC50	251 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259347	IC50	3981 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1