E3Docker 2.0

BDBM200722

E3L008213

Internal ID: BDB008213

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB008213/BDB008213.sdf

Basic Properties

Compound ID

E3L008213

Internal ID

BDB008213

Molecular formula

C35H49Cl2N7O4

Molecular weight

702.728000

Exact mass

701.322308

XLogP

4.7071

TPSA

178.3000

HBA / HBD

5 / 7

Rotatable bonds

Heavy atoms / rings

48 / 3

Activity summary

Ki < 1.00000000 nM
5 activity record(s) imported

InChIKey

PTJOIPPVAWDZSV-MHZLTWQESA-N

SMILES

CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1

Aliases

BDBM200722 (preferred) BDBM200722 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM200722	medium ; target=WD repeat-containing protein 5
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM200722	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM200722	Open	-	10.1016/j.bmcl.2018.12.035; 10.7270/Q27943GX; 10.1016/j.bmc.2017.11.045 PMID: 30626558; 29254892

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008213/BDB008213.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008213/BDB008213.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008213/BDB008213.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008213/BDB008213.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008213/BDB008213.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM200722	IC50	4.5 nM	Very high	DOI: 10.1016/j.bmc.2017.11.045 PMID: 29254892	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM200722	Ki	<1 nM	Very high	DOI: 10.1016/j.bmc.2017.11.045 PMID: 29254892	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200722	IC50	<3000 nM	Uncertain	DOI: 10.7270/Q27943GX	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200722	IC50	4.5 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200722	Ki	<1 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1