Ligand profile

ZINC6614885

Virtual-screening candidate from ZINC.

Bound to: VK055_2778 — 3D-(3,5/4)-trihydroxycyclohexane-1,2-dione hydrolase

Via homolog UniProt P07342 Formula C₁₂H₁₃N₃S
Tanimoto 0.54
Mol. weight 231.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6614885
UniProt (similar protein)
P07342
Tanimoto
0.543
Target protein
VK055_2778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.32 Da
LogP (Crippen) 2.66
H-bond donors 1
H-bond acceptors 4
TPSA 51.80 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.17
Formula C₁₂H₁₃N₃S

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 51.8
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 51.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CSc2ccccc2)c(N)n1
InChI 
InChI=1S/C12H13N3S/c1-9-14-7-10(12(13)15-9)8-16-11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H2,13,14,15)
InChIKey 
LNCRMDUKWIVROA-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
NSP
Homolog
P07342

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_2778.

PDB 19

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

Ligand PDB entry

ChEMBL 8

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)