Ligand profile

ZINC116166

Virtual-screening candidate from ZINC.

Bound to: KP13_03124 — Dihydropteroate synthase type-1

Via homolog UniProt P0AC13 Formula C₁₂H₁₂ClN₃O₂S
Tanimoto 0.71
Mol. weight 297.77 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116166
UniProt (similar protein)
P0AC13
Tanimoto
0.714
Target protein
KP13_03124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.77 Da
LogP (Crippen) 2.55
H-bond donors 1
H-bond acceptors 4
TPSA 71.95 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.17
Formula C₁₂H₁₂ClN₃O₂S

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 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.8
  • LogP ≤ 5 2.55
  • 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 
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChI 
InChI=1S/C12H12ClN3O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,1-2H3,(H,14,15,16)
InChIKey 
JPYWNNRKLRWRBX-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
CHEMBL446
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_03124.

PDB 47

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)