Ligand profile

ZINC3639593

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt Q8S3J0 Formula C₁₄H₁₅N₅O₅S
Tanimoto 0.62
Mol. weight 365.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3639593
UniProt (similar protein)
Q8S3J0
Tanimoto
0.625
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.37 Da
LogP (Crippen) 0.79
H-bond donors 2
H-bond acceptors 8
TPSA 140.24 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.21
Formula C₁₄H₁₅N₅O₅S

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 140.2
  • −1 ≤ LogP ≤ 5 0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 365.4
  • LogP ≤ 5 0.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 140.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1
InChI 
InChI=1S/C14H15N5O5S/c1-8-15-9(2)17-13(16-8)18-14(21)19-25(22,23)11-7-5-4-6-10(11)12(20)24-3/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
InChIKey 
VNNMWVBAQLVHKM-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)