E3Docker 2.0

Thz1

E3L045963

Internal ID: BDB045963

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045963/BDB045963.sdf

Basic Properties

Compound ID

E3L045963

Internal ID

BDB045963

Molecular formula

C31H28ClN7O2

Molecular weight

566.065000

Exact mass

565.199301

XLogP

6.3305

TPSA

115.0400

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

EC50 unknown 10.00000000 nM
7 activity record(s) imported

InChIKey

OBJNFLYHUXWUPF-IZZDOVSWSA-N

SMILES

CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1

Aliases

BDBM50110178 (preferred) Thz1 (source_name) BDBM50110178 (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:BDBM50110178	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:BDBM50110178	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50110178	Open	-	10.7270/Q20G3P6J; 10.1016/j.bmcl.2019.126637; 10.1021/acs.jmedchem.9b01985 PMID: 31477350; 32150405
PubChem	CID73602827	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045963/BDB045963.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045963/BDB045963.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045963/BDB045963.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045963/BDB045963.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045963/BDB045963.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110178	IC50	>1000 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110178	IC50	238 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110178	IC50	421 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110178	IC50	238 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01985 PMID: 32150405	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110178	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110178	Ki	255 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50110178	IC50	<100 nM	High	DOI: 10.7270/Q20G3P6J	1