E3Docker 2.0

< Back to small molecule database

BDBM50164787

E3L047148

Internal ID: BDB047148

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291

Structure

/e3_file/ligand_db/generated/BDB047148/BDB047148.sdf

Basic Properties

Compound ID

E3L047148

Internal ID

BDB047148

Molecular formula

C29H46N8O5

Molecular weight

586.738000

Exact mass

586.359117

XLogP

0.3178

TPSA

207.4000

HBA / HBD

6 / 8

Rotatable bonds

Heavy atoms / rings

42 / 2

Activity summary

IC50 unknown 0.90000000 nM
11 activity record(s) imported

InChIKey

SILRGLDFBXVGOQ-ZMROOPMESA-N

SMILES

CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O

Aliases

BDBM50164787 (preferred) N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide (source_name) BDBM50164787 (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:BDBM50164787	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:BDBM50164787	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:BDBM50164787	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50164787	Open	-	10.1021/acs.jmedchem.5b01630; 10.1016/j.ejmech.2016.08.036; 10.1016/j.bmcl.2018.12.035; 10.1016/j.bmc.2016.09.073; 10.1016/j.ejmech.2017.04.047 PMID: 26958703; 27598236; 30626558; 27720555; 28478342
PubChem	CID71586081	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047148/BDB047148.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047148/BDB047148.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047148/BDB047148.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047148/BDB047148.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047148/BDB047148.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50164787	IC50	320 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50164787	IC50	320 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01630 PMID: 26958703	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM50164787	IC50	300 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164787	IC50	300 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164787	IC50	0.9 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM50164787	IC50	300 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164787	IC50	0.9 nM	Very high	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164787	IC50	300 nM	Moderate	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164787	IC50	0.9 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01630 PMID: 26958703	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM50164787	IC50	300 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM50164787	IC50	300 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1