Ligand profile

ZINC29133

Virtual-screening candidate from ZINC.

Bound to: KP13_01432 — Dihydropteroate synthase type-2

Via homolog UniProt P0AC13 Formula C₁₀H₉N₃O₂S
Tanimoto 0.70
Mol. weight 235.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29133
UniProt (similar protein)
P0AC13
Tanimoto
0.700
Target protein
KP13_01432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.27 Da
LogP (Crippen) 1.28
H-bond donors 1
H-bond acceptors 4
TPSA 71.95 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₀H₉N₃O₂S

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 72.0
  • −1 ≤ LogP ≤ 5 1.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 1.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Nc1ncccn1)c1ccccc1
InChI 
InChI=1S/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
InChIKey 
HLBLNLYCFFWMFF-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
CHEMBL439
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 KP13_01432.

PDB 22

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

Ligand PDB entry

ChEMBL 26

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)