Ligand profile

ZINC77134263

Virtual-screening candidate from ZINC.

Bound to: VK055_2634 — putative L-galactonate oxidoreductase

Via homolog UniProt Q00796 Formula C₁₄H₂₄N₆O₂S
Tanimoto 0.64
Mol. weight 340.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77134263
UniProt (similar protein)
Q00796
Tanimoto
0.638
Target protein
VK055_2634

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.45 Da
LogP (Crippen) 0.01
H-bond donors 0
H-bond acceptors 6
TPSA 72.88 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 23
Fraction sp³ C 0.71
Formula C₁₄H₂₄N₆O₂S

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 72.9
  • −1 ≤ LogP ≤ 5 0.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.5
  • LogP ≤ 5 0.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChI 
InChI=1S/C14H24N6O2S/c1-17(2)23(21,22)20-11-9-18(10-12-20)13-5-6-15-14(16-13)19-7-3-4-8-19/h5-6H,3-4,7-12H2,1-2H3
InChIKey 
KMNYUDHSPMTYSO-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
572
Homolog
Q00796

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_2634.

PDB 8

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

Ligand PDB entry

ChEMBL 18

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)