Ligand profile

ZINC15919268

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q99J99 Formula C₁₇H₁₄N₄O₃S
Tanimoto 0.74
Mol. weight 354.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15919268
UniProt (similar protein)
Q99J99
Tanimoto
0.741
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.39 Da
LogP (Crippen) 1.75
H-bond donors 3
H-bond acceptors 5
TPSA 117.94 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.06
Formula C₁₇H₁₄N₄O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 117.9
  • −1 ≤ LogP ≤ 5 1.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 1.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 117.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1
InChI 
InChI=1S/C17H14N4O3S/c18-15(23)10-5-1-3-7-12(10)19-14(22)9-25-17-20-13-8-4-2-6-11(13)16(24)21-17/h1-8H,9H2,(H2,18,23)(H,19,22)(H,20,21,24)
InChIKey 
XLSTZTYJPYZFAH-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
7N3
Homolog
Q99J99

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_00855.

PDB 5

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

Ligand PDB entry

ChEMBL 8

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)