Ligand profile

ZINC3176576

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt Q8S3J0 Formula C₁₄H₁₆N₄O₃S
Tanimoto 0.74
Mol. weight 320.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3176576
UniProt (similar protein)
Q8S3J0
Tanimoto
0.744
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.37 Da
LogP (Crippen) 1.91
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 0.21
Formula C₁₄H₁₆N₄O₃S

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 1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.4
  • LogP ≤ 5 1.91
  • 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)c2ccccc2C)n1
InChI 
InChI=1S/C14H16N4O3S/c1-9-6-4-5-7-12(9)22(20,21)18-14(19)17-13-15-10(2)8-11(3)16-13/h4-8H,1-3H3,(H2,15,16,17,18,19)
InChIKey 
OASFQIQCNPJCPO-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)