Ligand profile

ZINC12410495

Virtual-screening candidate from ZINC.

Bound to: VK055_3890 — dihydropteroate synthase

Via homolog UniProt P0AC13 Formula C₉H₁₁NO₃S
Tanimoto 0.69
Mol. weight 213.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12410495
UniProt (similar protein)
P0AC13
Tanimoto
0.690
Target protein
VK055_3890

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.26 Da
LogP (Crippen) 0.82
H-bond donors 1
H-bond acceptors 3
TPSA 63.24 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₁₁NO₃S

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 63.2
  • −1 ≤ LogP ≤ 5 0.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 0.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NS(=O)(=O)c1ccc(C)cc1
InChI 
InChI=1S/C9H11NO3S/c1-7-3-5-9(6-4-7)14(12,13)10-8(2)11/h3-6H,1-2H3,(H,10,11)
InChIKey 
BVJCFOOIOSGZFW-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
CHEMBL455
Homolog
P0AC13

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_3890.

PDB 49

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

Ligand PDB entry

ChEMBL 25

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)