Ligand profile

ZINC9377669

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q99J99 Formula C₁₈H₁₄N₆O₃S₂
Tanimoto 0.71
Mol. weight 426.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9377669
UniProt (similar protein)
Q99J99
Tanimoto
0.710
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.48 Da
LogP (Crippen) 2.00
H-bond donors 3
H-bond acceptors 8
TPSA 135.76 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.06
Formula C₁₈H₁₄N₆O₃S₂

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 135.8
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 135.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccsc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChI 
InChI=1S/C18H14N6O3S2/c19-14(26)11-6-7-28-17(11)21-13(25)9-29-18-22-15-12(16(27)23-18)8-20-24(15)10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,26)(H,21,25)(H,22,23,27)
InChIKey 
FCOWHUOWXRKQMQ-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)