Ligand profile

ZINC4052182

Virtual-screening candidate from ZINC.

Bound to: KP13_02898 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase, alpha subunit

Via homolog UniProt P26284 Formula C₉H₈N₂O₂S
Tanimoto 0.68
Mol. weight 208.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4052182
UniProt (similar protein)
P26284
Tanimoto
0.676
Target protein
KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.24 Da
LogP (Crippen) 0.98
H-bond donors 1
H-bond acceptors 4
TPSA 59.06 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₈N₂O₂S

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 59.1
  • −1 ≤ LogP ≤ 5 0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 59.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@@H](Cc2ccncc2)S1
InChI 
InChI=1S/C9H8N2O2S/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-4,7H,5H2,(H,11,12,13)/t7-/m1/s1
InChIKey 
MCYIVMBYMWUAHM-SSDOTTSWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1061
Homolog
P26284

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_02898.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 16

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)