Ligand profile

ZINC28526335

Virtual-screening candidate from ZINC.

Bound to: KP13_05435 — putative permease

Via homolog UniProt D6R8X8 Formula C₁₂H₁₁N₃OS
Tanimoto 0.75
Mol. weight 245.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28526335
UniProt (similar protein)
D6R8X8
Tanimoto
0.750
Target protein
KP13_05435

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.31 Da
LogP (Crippen) 1.08
H-bond donors 3
H-bond acceptors 2
TPSA 56.92 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₁N₃OS

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 56.9
  • −1 ≤ LogP ≤ 5 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 56.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=S)N[C@@H]1Cc1c[nH]c2ccccc12
InChI 
InChI=1S/C12H11N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m1/s1
InChIKey 
MPLRRPKKFHUEEL-SNVBAGLBSA-N

Provenance

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

Method
LigQ nearest_k
Query
I5H
Homolog
D6R8X8

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_05435.

PDB 5

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)