Ligand profile

ZINC9468201

Virtual-screening candidate from ZINC.

Bound to: VK055_1961 — serine 3-dehydrogenase

Via homolog UniProt P51658 Formula C₁₅H₁₃N₃O₃S
Tanimoto 0.50
Mol. weight 315.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9468201
UniProt (similar protein)
P51658
Tanimoto
0.500
Target protein
VK055_1961

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.35 Da
LogP (Crippen) 2.32
H-bond donors 2
H-bond acceptors 4
TPSA 99.06 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.07
Formula C₁₅H₁₃N₃O₃S

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 99.1
  • −1 ≤ LogP ≤ 5 2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.4
  • LogP ≤ 5 2.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2C#N)c1
InChI 
InChI=1S/C15H13N3O3S/c1-11(19)17-13-6-4-7-14(9-13)18-22(20,21)15-8-3-2-5-12(15)10-16/h2-9,18H,1H3,(H,17,19)
InChIKey 
PWNOVOJMJLDTGN-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)