Ligand profile

ZINC95629675

Virtual-screening candidate from ZINC.

Bound to: KP13_01432 — Dihydropteroate synthase type-2

Via homolog UniProt P0AC13 Formula C₁₁H₁₀N₄O₅S
Tanimoto 0.69
Mol. weight 310.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95629675
UniProt (similar protein)
P0AC13
Tanimoto
0.690
Target protein
KP13_01432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.29 Da
LogP (Crippen) 1.19
H-bond donors 1
H-bond acceptors 7
TPSA 124.32 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.09
Formula C₁₁H₁₀N₄O₅S

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 124.3
  • −1 ≤ LogP ≤ 5 1.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.3
  • LogP ≤ 5 1.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 124.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nccnc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI 
InChI=1S/C11H10N4O5S/c1-20-11-10(12-6-7-13-11)14-21(18,19)9-4-2-8(3-5-9)15(16)17/h2-7H,1H3,(H,12,14)
InChIKey 
CFIMBINHVKTZCH-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
CHEMBL1525826
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_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)