Ligand profile

ZINC221542457

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt Q8S3J0 Formula C₁₉H₂₂N₄O₇S
Tanimoto 0.59
Mol. weight 450.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC221542457
UniProt (similar protein)
Q8S3J0
Tanimoto
0.593
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.47 Da
LogP (Crippen) 1.52
H-bond donors 2
H-bond acceptors 9
TPSA 145.81 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.37
Formula C₁₉H₂₂N₄O₇S

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 145.8
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.5
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 145.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H]2CO[C@H](C)O2)n1
InChI 
InChI=1S/C19H22N4O7S/c1-11-8-12(2)21-18(20-11)22-19(25)23-31(26,27)16-7-5-4-6-15(16)17(24)29-10-14-9-28-13(3)30-14/h4-8,13-14H,9-10H2,1-3H3,(H2,20,21,22,23,25)/t13-,14-/m0/s1
InChIKey 
QYWPVXAIGJLAGJ-KBPBESRZSA-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)