Ligand profile

ZINC198601169

Virtual-screening candidate from ZINC.

Bound to: KP13_01743 — Xaa-Pro dipeptidase

Via homolog UniProt P12955 Formula C₉H₁₆N₂O₃S
Tanimoto 0.58
Mol. weight 232.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC198601169
UniProt (similar protein)
P12955
Tanimoto
0.583
Target protein
KP13_01743

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.31 Da
LogP (Crippen) -0.59
H-bond donors 2
H-bond acceptors 5
TPSA 72.63 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.78
Formula C₉H₁₆N₂O₃S

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 72.6
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS
InChI 
InChI=1S/C9H16N2O3S/c1-14-9(13)7-3-2-4-11(7)8(12)6(10)5-15/h6-7,15H,2-5,10H2,1H3/t6-,7-/m0/s1
InChIKey 
VIKZTFSRATXTNJ-BQBZGAKWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5429139
Homolog
P12955

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01743.

PDB 5

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

Ligand PDB entry

ChEMBL 2

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)