Ligand profile

ZINC3421082

Virtual-screening candidate from ZINC.

Bound to: VK055_4636 — inositol monophosphatase, putative mRNA turnover protein

Via homolog UniProt P97697 Formula C₁₁H₁₁N₃O₂S₂
Tanimoto 1.00
Mol. weight 281.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3421082
UniProt (similar protein)
P97697
Tanimoto
1.000
Target protein
VK055_4636

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.36 Da
LogP (Crippen) 2.19
H-bond donors 1
H-bond acceptors 6
TPSA 68.02 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.18
Formula C₁₁H₁₁N₃O₂S₂

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 68.0
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.4
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCNC(=O)CSc1nnc(-c2cccs2)o1
InChI 
InChI=1S/C11H11N3O2S2/c1-2-5-12-9(15)7-18-11-14-13-10(16-11)8-4-3-6-17-8/h2-4,6H,1,5,7H2,(H,12,15)
InChIKey 
GXEMAEDTXXVRPD-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
CHEMBL1557571
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_4636.

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)