E3Docker 2.0

THZ531

E3L066785

Internal ID: LIG001355

MGD Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/LIG001355/LIG001355.sdf

Basic Properties

Compound ID

E3L066785

Internal ID

LIG001355

Molecular formula

C30H32ClN7O2

Molecular weight

558.086000

Exact mass

557.230601

XLogP

5.0513

TPSA

106.2500

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

IC50 unknown 8500.00000000 nM
2 activity record(s) imported

InChIKey

RUBYHLPRZRMTJO-MOVYNIQHSA-N

SMILES

CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1

Aliases

THZ531 (preferred) BDBM50528813 (source_id) MolGlueDB:1623 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50528813	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
MolGlueDB	MGDB1623	Open	-
BindingDB	BDBM50528813	Open	-	10.1016/j.bmcl.2019.126637; 10.1021/acs.jmedchem.9b01985 PMID: 31477350; 32150405
BindingDB Related evidence	BDBM50540080	Open	-	10.7270/Q2HQ43WX PMID: 34962782 same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50528813	BDBM50528813	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library
BindingDB:BDBM50540080	BDBM50540080	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.975000	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50540080	BDBM50540080	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs

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)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001355/LIG001355.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001355/LIG001355.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001355/LIG001355.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001355/LIG001355.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001355/LIG001355.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528813	IC50	8500 nM	Low	DOI: 10.1021/acs.jmedchem.9b01985 PMID: 32150405	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528813	IC50	8500 nM	Low	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1