Ligand profile

ZINC12631450

Virtual-screening candidate from ZINC.

Bound to: VK055_1961 — serine 3-dehydrogenase

Via homolog UniProt P51658 Formula C₁₄H₉N₃O₂S
Tanimoto 0.51
Mol. weight 283.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12631450
UniProt (similar protein)
P51658
Tanimoto
0.509
Target protein
VK055_1961

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.31 Da
LogP (Crippen) 2.23
H-bond donors 1
H-bond acceptors 4
TPSA 93.75 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₄H₉N₃O₂S

Drug-likeness

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

Permeability proxy Check

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 93.8
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.3
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 93.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1cccc(NS(=O)(=O)c2ccccc2C#N)c1
InChI 
InChI=1S/C14H9N3O2S/c15-9-11-4-3-6-13(8-11)17-20(18,19)14-7-2-1-5-12(14)10-16/h1-8,17H
InChIKey 
KEYYAXJEVOFIJM-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
CHEMBL2041367
Homolog
P51658

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_1961.

PDB 4

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

Ligand PDB entry

ChEMBL 48

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)