Ligand profile

ZINC6919641

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₁₆H₁₄N₂OS₂
Tanimoto 0.76
Mol. weight 314.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6919641
UniProt (similar protein)
P34913
Tanimoto
0.755
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.44 Da
LogP (Crippen) 4.55
H-bond donors 1
H-bond acceptors 4
TPSA 41.99 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₆H₁₄N₂OS₂

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 42.0
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.4
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc(SCc2nc3ccccc3s2)cc1
InChI 
InChI=1S/C16H14N2OS2/c1-11(19)17-12-6-8-13(9-7-12)20-10-16-18-14-4-2-3-5-15(14)21-16/h2-9H,10H2,1H3,(H,17,19)
InChIKey 
MIZKYYBZASRDKY-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
CHEMBL4572575
Homolog
P34913

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_00619.

PDB 104

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)