Ligand profile

ZINC18212813

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q99J99 Formula C₁₆H₁₅N₃O₂S
Tanimoto 0.67
Mol. weight 313.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18212813
UniProt (similar protein)
Q99J99
Tanimoto
0.673
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.38 Da
LogP (Crippen) 2.84
H-bond donors 2
H-bond acceptors 4
TPSA 78.61 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₅N₃O₂S

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 78.6
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.4
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1
InChI 
InChI=1S/C16H15N3O2S/c1-9-7-14(21)19-16(17-9)22-8-13(20)15-10(2)18-12-6-4-3-5-11(12)15/h3-7,18H,8H2,1-2H3,(H,17,19,21)
InChIKey 
VCIFJMMMGOHVEU-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)