Ligand profile

ZINC902231

Virtual-screening candidate from ZINC.

Bound to: VK055_2490 — acetolactate synthase, large subunit, biosynthetic type

Via homolog UniProt P17597 Formula C₁₂H₁₂ClN₅O₄S
Tanimoto 0.66
Mol. weight 357.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC902231
UniProt (similar protein)
P17597
Tanimoto
0.660
Target protein
VK055_2490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.78 Da
LogP (Crippen) 1.56
H-bond donors 2
H-bond acceptors 6
TPSA 126.66 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.17
Formula C₁₂H₁₂ClN₅O₄S

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 126.7
  • −1 ≤ LogP ≤ 5 1.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.8
  • LogP ≤ 5 1.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nc(C)nc(N/C(O)=N\S(=O)(=O)c2ccccc2Cl)n1
InChI 
InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
InChIKey 
VJYIFXVZLXQVHO-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
1CS
Homolog
P17597

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2490.

PDB 37

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)