Ligand profile

ZINC7948924

Virtual-screening candidate from ZINC.

Bound to: KP13_03130 — Dihydropteroate synthase type-1

Via homolog UniProt Q81VW8 Formula C₁₅H₁₁F₃N₂O₂S
Tanimoto 0.73
Mol. weight 340.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7948924
UniProt (similar protein)
Q81VW8
Tanimoto
0.727
Target protein
KP13_03130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.33 Da
LogP (Crippen) 3.65
H-bond donors 2
H-bond acceptors 3
TPSA 72.19 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₅H₁₁F₃N₂O₂S

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 72.2
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.3
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)cc1
InChI 
InChI=1S/C15H11F3N2O2S/c16-15(17,18)23-12-7-3-10(4-8-12)14(22)20-11-5-1-9(2-6-11)13(19)21/h1-8H,(H2,19,21)(H,20,22)
InChIKey 
OLZQQMFXIXVYHL-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
2O8
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_03130.

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)