Ligand profile

ZINC12136886

Virtual-screening candidate from ZINC.

Bound to: VK055_3288 — alpha/beta hydrolase fold-3 domain protein

Via homolog UniProt P71668 Formula C₉H₁₃N₃O₃S
Tanimoto 0.60
Mol. weight 243.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12136886
UniProt (similar protein)
P71668
Tanimoto
0.600
Target protein
VK055_3288

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.29 Da
LogP (Crippen) 0.99
H-bond donors 1
H-bond acceptors 6
TPSA 75.55 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₃N₃O₃S

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 75.5
  • −1 ≤ LogP ≤ 5 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.3
  • LogP ≤ 5 0.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 75.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COc1nsnc1N1CCCCC1
InChI 
InChI=1S/C9H13N3O3S/c13-7(14)6-15-9-8(10-16-11-9)12-4-2-1-3-5-12/h1-6H2,(H,13,14)
InChIKey 
ORMOCCLDZIVPLQ-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
CHEMBL1085857
Homolog
P71668

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_3288.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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)