Ligand profile

JTH

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2338 — ribonuclease HI

Via homolog UniProt O60930 Formula C₁₀H₁₂O₃
pchembl 6.22 ~602.6 nM
Mol. weight 180.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JTH
UniProt (similar protein)
O60930
pchembl
6.220 (~602.6 nM)
Target protein
VK055_2338

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 180.20 Da
LogP (Crippen) 1.58
H-bond donors 2
H-bond acceptors 3
TPSA 57.53 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.30
Formula C₁₀H₁₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 57.5
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 180.2
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C1=CC=C(C(=O)C(=C1)O)O
InChI 
InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
InChIKey 
HVGNSPLLPQWYGC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00075

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2338.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 9

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)