Ligand profile

ZINC1655608

Virtual-screening candidate from ZINC.

Bound to: KP13_03130 — Dihydropteroate synthase type-1

Via homolog UniProt P0AC13 Formula C₁₄H₁₅N₃O₅S
Tanimoto 0.71
Mol. weight 337.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1655608
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 337.36 Da
LogP (Crippen) 1.50
H-bond donors 1
H-bond acceptors 7
TPSA 107.48 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.21
Formula C₁₄H₁₅N₃O₅S

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 107.5
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.4
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 107.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(NS(=O)(=O)c2ccc(C(C)=O)cc2)nc(OC)n1
InChI 
InChI=1S/C14H15N3O5S/c1-9(18)10-4-6-11(7-5-10)23(19,20)17-12-8-13(21-2)16-14(15-12)22-3/h4-8H,1-3H3,(H,15,16,17)
InChIKey 
AATBMCDXJZQKHP-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)