Ligand profile

ZINC103209083

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt Q8S3J0 Formula C₁₃H₁₂N₄O₅S
Tanimoto 0.76
Mol. weight 336.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC103209083
UniProt (similar protein)
Q8S3J0
Tanimoto
0.761
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.33 Da
LogP (Crippen) 0.99
H-bond donors 3
H-bond acceptors 6
TPSA 138.35 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.08
Formula C₁₃H₁₂N₄O₅S

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 138.3
  • −1 ≤ LogP ≤ 5 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.3
  • LogP ≤ 5 0.99
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 138.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChI 
InChI=1S/C13H12N4O5S/c1-8-6-7-14-12(15-8)16-13(20)17-23(21,22)10-5-3-2-4-9(10)11(18)19/h2-7H,1H3,(H,18,19)(H2,14,15,16,17,20)
InChIKey 
RWRAIUZGUDAXDR-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
CHEMBL401913
Homolog
Q8S3J0

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_00081.

PDB 22

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 36

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)