Ligand profile

ZINC4108906

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P26284 Formula C₁₃H₁₁N₃O₂S
Tanimoto 0.59
Mol. weight 273.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4108906
UniProt (similar protein)
P26284
Tanimoto
0.585
Target protein
KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.32 Da
LogP (Crippen) 1.77
H-bond donors 1
H-bond acceptors 5
TPSA 63.99 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.15
Formula C₁₃H₁₁N₃O₂S

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 64.0
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.3
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 64.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@H](Cc2ccc(-n3cccn3)cc2)S1
InChI 
InChI=1S/C13H11N3O2S/c17-12-11(19-13(18)15-12)8-9-2-4-10(5-3-9)16-7-1-6-14-16/h1-7,11H,8H2,(H,15,17,18)/t11-/m0/s1
InChIKey 
WOISTNUBYUGKNZ-NSHDSACASA-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)