Ligand profile

ZINC77270915

Virtual-screening candidate from ZINC.

Bound to: KP13_01432 — Dihydropteroate synthase type-2

Via homolog UniProt A0A2S9PLG4 Formula C₁₆H₁₆N₄O₅S₂
Tanimoto 0.89
Mol. weight 408.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77270915
UniProt (similar protein)
A0A2S9PLG4
Tanimoto
0.889
Target protein
KP13_01432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.46 Da
LogP (Crippen) 2.17
H-bond donors 3
H-bond acceptors 7
TPSA 144.39 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.06
Formula C₁₆H₁₆N₄O₅S₂

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 144.4
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 144.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)no1
InChI 
InChI=1S/C16H16N4O5S2/c1-11-10-16(18-25-11)20-27(23,24)15-8-4-13(5-9-15)19-26(21,22)14-6-2-12(17)3-7-14/h2-10,19H,17H2,1H3,(H,18,20)
InChIKey 
ULRBBWWPWOJYFE-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
08D
Homolog
A0A2S9PLG4

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)