E3Docker 2.0

BDBM50466824

E3L057327

Internal ID: BDB057327

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057327/BDB057327.sdf

Basic Properties

Compound ID

E3L057327

Internal ID

BDB057327

Molecular formula

C21H32N6O

Molecular weight

384.528000

Exact mass

384.263760

XLogP

2.7399

TPSA

65.7700

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 21.00000000 nM
4 activity record(s) imported

InChIKey

FQBRQRVXPUQKLG-IYARVYRRSA-N

SMILES

CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1

Aliases

BDBM50466824 (preferred) BDBM50466824 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50466824	medium ; target=Interleukin-1 receptor-associated kinase 1
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50466824	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50466824	Open	-	10.1016/j.bmc.2018.01.008; 10.1021/acs.jmedchem.0c01125 PMID: 29398441; 32803978

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057327/BDB057327.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057327/BDB057327.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057327/BDB057327.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057327/BDB057327.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057327/BDB057327.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50466824	IC50	>30000 nM	Low	DOI: 10.1016/j.bmc.2018.01.008 PMID: 29398441	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50466824	IC50	2310 nM	Low	DOI: 10.1016/j.bmc.2018.01.008 PMID: 29398441	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50466824	IC50	21 nM	High	DOI: 10.1016/j.bmc.2018.01.008 PMID: 29398441	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50466824	IC50	52 nM	High	DOI: 10.1021/acs.jmedchem.0c01125 PMID: 32803978	1