Ligand profile

ZINC100061602

Virtual-screening candidate from ZINC.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₁₇H₂₈O₄S₂
Tanimoto 1.00
Mol. weight 360.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100061602
UniProt (similar protein)
P97697
Tanimoto
1.000
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.54 Da
LogP (Crippen) 3.12
H-bond donors 0
H-bond acceptors 4
TPSA 68.28 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 23
Fraction sp³ C 0.76
Formula C₁₇H₂₈O₄S₂

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 68.3
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.5
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCS(=O)(=O)/C=C\[C@@H]1[C@@H](S(=O)(=O)CCCC)[C@H]2C=C[C@H]1C2
InChI 
InChI=1S/C17H28O4S2/c1-3-5-10-22(18,19)12-9-16-14-7-8-15(13-14)17(16)23(20,21)11-6-4-2/h7-9,12,14-17H,3-6,10-11,13H2,1-2H3/b12-9-/t14-,15-,16-,17-/m0/s1
InChIKey 
JXCBAZUXWWKMNG-RPKBHQIXSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1579183
Homolog
P97697

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_2855.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)