Ligand profile

ZINC6187976

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q99J99 Formula C₂₀H₁₆N₂OS
Tanimoto 0.66
Mol. weight 332.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6187976
UniProt (similar protein)
Q99J99
Tanimoto
0.660
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.43 Da
LogP (Crippen) 5.00
H-bond donors 1
H-bond acceptors 3
TPSA 45.75 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.10
Formula C₂₀H₁₆N₂OS

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 45.8
  • −1 ≤ LogP ≤ 5 5.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 5.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 45.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2nc(SCC(=O)c3cccc4ccccc34)[nH]c2c1
InChI 
InChI=1S/C20H16N2OS/c1-13-9-10-17-18(11-13)22-20(21-17)24-12-19(23)16-8-4-6-14-5-2-3-7-15(14)16/h2-11H,12H2,1H3,(H,21,22)
InChIKey 
PNUGPBJXNHCLNV-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
7NC
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)