Ligand profile

ZINC9646247

Virtual-screening candidate from ZINC.

Bound to: VK055_3208 — acetolactate synthase, large subunit, biosynthetic type

Via homolog UniProt C0L093 Formula C₁₇H₁₄N₆O
Tanimoto 0.64
Mol. weight 318.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9646247
UniProt (similar protein)
C0L093
Tanimoto
0.636
Target protein
VK055_3208

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.34 Da
LogP (Crippen) 2.54
H-bond donors 1
H-bond acceptors 6
TPSA 85.07 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.12
Formula C₁₇H₁₄N₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 85.1
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.3
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)n2nc(C(=O)Nc3cccc4cccnc34)nc2n1
InChI 
InChI=1S/C17H14N6O/c1-10-9-11(2)23-17(19-10)21-15(22-23)16(24)20-13-7-3-5-12-6-4-8-18-14(12)13/h3-9H,1-2H3,(H,20,24)
InChIKey 
OHLRBCFTEGEHCK-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
CHEMBL2269024
Homolog
C0L093

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_3208.

PDB 14

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 38

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)