Ligand profile

ZINC5628326

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q99J99 Formula C₁₄H₁₂N₄O₂S₂
Tanimoto 0.76
Mol. weight 332.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5628326
UniProt (similar protein)
Q99J99
Tanimoto
0.759
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.41 Da
LogP (Crippen) 2.45
H-bond donors 3
H-bond acceptors 5
TPSA 100.87 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.07
Formula C₁₄H₁₂N₄O₂S₂

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 100.9
  • −1 ≤ LogP ≤ 5 2.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 2.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2[nH]1
InChI 
InChI=1S/C14H12N4O2S2/c15-12(20)8-5-6-21-13(8)18-11(19)7-22-14-16-9-3-1-2-4-10(9)17-14/h1-6H,7H2,(H2,15,20)(H,16,17)(H,18,19)
InChIKey 
VLUDMLYXMCUVNA-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)