Ligand profile

ZINC2500430

Virtual-screening candidate from ZINC.

Bound to: KP13_03130 — Dihydropteroate synthase type-1

Via homolog UniProt P0AC13 Formula C₁₉H₂₀N₄O₆S₂
Tanimoto 0.71
Mol. weight 464.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2500430
UniProt (similar protein)
P0AC13
Tanimoto
0.711
Target protein
KP13_03130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.53 Da
LogP (Crippen) 2.40
H-bond donors 2
H-bond acceptors 8
TPSA 136.58 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.16
Formula C₁₉H₂₀N₄O₆S₂

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 136.6
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 464.5
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 136.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1
InChI 
InChI=1S/C19H20N4O6S2/c1-13-4-8-15(9-5-13)30(24,25)22-14-6-10-16(11-7-14)31(26,27)23-17-12-18(28-2)21-19(20-17)29-3/h4-12,22H,1-3H3,(H,20,21,23)
InChIKey 
PVDKPFDJOGVKEC-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
CHEMBL62193
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_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)