Ligand profile

ZINC124366285

Virtual-screening candidate from ZINC.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt P22412 Formula C₈H₁₅NO₃S
Tanimoto 0.53
Mol. weight 205.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC124366285
UniProt (similar protein)
P22412
Tanimoto
0.526
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.28 Da
LogP (Crippen) 0.50
H-bond donors 1
H-bond acceptors 3
TPSA 63.24 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.88
Formula C₈H₁₅NO₃S

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 63.2
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.3
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@]1(C)C[C@@H]1C(=O)NS(C)(=O)=O
InChI 
InChI=1S/C8H15NO3S/c1-4-8(2)5-6(8)7(10)9-13(3,11)12/h6H,4-5H2,1-3H3,(H,9,10)/t6-,8+/m1/s1
InChIKey 
ARADYKDPHWPIMR-SVRRBLITSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL11481
Homolog
P22412

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_0680.

PDB 7

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)