Ligand profile

ZINC4775653

Virtual-screening candidate from ZINC.

Bound to: KP13_03124 — Dihydropteroate synthase type-1

Via homolog UniProt Q81VW8 Formula C₉H₇N₄O₂S₂⁺
Tanimoto 0.71
Mol. weight 267.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4775653
UniProt (similar protein)
Q81VW8
Tanimoto
0.711
Target protein
KP13_03124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.31 Da
LogP (Crippen) 2.43
H-bond donors 1
H-bond acceptors 5
TPSA 87.21 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₉H₇N₄O₂S₂⁺

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 87.2
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.3
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#[N+]c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChI 
InChI=1S/C9H7N4O2S2/c10-12-7-1-3-8(4-2-7)17(14,15)13-9-11-5-6-16-9/h1-6H,(H,11,13)/q+1
InChIKey 
MDKTZTVIAYMTAO-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
YTZ
Homolog
Q81VW8

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)