Ligand profile

ZINC300799

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt Q8S3J0 Formula C₁₃H₁₃ClN₄O₃S
Tanimoto 0.71
Mol. weight 340.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC300799
UniProt (similar protein)
Q8S3J0
Tanimoto
0.711
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.79 Da
LogP (Crippen) 2.26
H-bond donors 2
H-bond acceptors 5
TPSA 101.05 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.15
Formula C₁₃H₁₃ClN₄O₃S

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 101.0
  • −1 ≤ LogP ≤ 5 2.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.8
  • LogP ≤ 5 2.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 101.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChI 
InChI=1S/C13H13ClN4O3S/c1-8-7-9(2)16-12(15-8)17-13(19)18-22(20,21)11-6-4-3-5-10(11)14/h3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKey 
LLKNJTUXPUNSHY-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)