Ligand profile

ZINC6403318

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q16762 Formula C₁₆H₁₂O₈
Tanimoto 0.71
Mol. weight 332.26 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6403318
UniProt (similar protein)
Q16762
Tanimoto
0.714
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.26 Da
LogP (Crippen) 2.00
H-bond donors 5
H-bond acceptors 8
TPSA 140.59 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.06
Formula C₁₆H₁₂O₈

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 140.6
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.3
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 140.6
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c2c1=O
InChI 
InChI=1S/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
InChIKey 
WLHKPDQFOBROCS-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
CHEMBL253570
Homolog
Q16762

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)