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HMTase Inhibitor IX

E3L008214

Internal ID: BDB008214

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291

Structure

/e3_file/ligand_db/generated/BDB008214/BDB008214.sdf

Basic Properties

Compound ID

E3L008214

Internal ID

BDB008214

Molecular formula

C35H49F2N7O4

Molecular weight

669.818000

Exact mass

669.381409

XLogP

3.6785

TPSA

178.3000

HBA / HBD

5 / 7

Rotatable bonds

Heavy atoms / rings

48 / 3

Activity summary

Ki < 1.00000000 nM
22 activity record(s) imported

InChIKey

RZKSQRIPRKWVBU-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(F)cc2)c2ccc(F)cc2)CCCC1

Aliases

BDBM200723 (preferred) HMTase Inhibitor IX (source_name) BDBM200723 (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:BDBM200723	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:BDBM200723	medium ; target=Histone-lysine N-methyltransferase 2A; WD repeat-containing protein 5
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM200723	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM200723	Open	-	10.1016/j.bmcl.2018.12.035; 10.7270/Q27943GX; 10.1016/j.bmc.2016.09.073; 10.1016/j.ejmech.2016.08.036; 10.1016/j.ejmech.2021.113677; 10.7270/Q2B85D61; 10.1016/j.bmc.2017.11.045 PMID: 30626558; 27720555; 27598236; 34225179; 34283608; 29254892
PubChem	CID54766613	Open	-

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(F)cc2)c2ccc(F)cc2)CCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008214/BDB008214.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008214/BDB008214.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008214/BDB008214.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008214/BDB008214.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008214/BDB008214.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM200723	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmc.2017.11.045 PMID: 29254892	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM200723	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:BDBM200723	IC50	2.4 nM	Very high	DOI: 10.1016/j.ejmech.2021.113677 PMID: 34225179	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM200723	IC50	400 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM200723	IC50	750 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	<3000 nM	Uncertain	DOI: 10.7270/Q27943GX	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM200723	IC50	900 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM200723	IC50	750 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	1.7 nM	Very high	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	900 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM200723	IC50	900 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM200723	IC50	400 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	400 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM200723	IC50	400 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM200723	IC50	400 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	400 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	750 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	2.4 nM	Very high	DOI: 10.7270/Q2B85D61 PMID: 34283608	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	IC50	2.4 nM	Very high	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200723	Ki	<1 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1