Ligand profile

ZINC1604530

Virtual-screening candidate from ZINC.

Bound to: KP13_05554 — hypothetical protein

Via homolog UniProt Q8ZZM9 Formula C₈H₁₁N₃O₂S
Tanimoto 0.56
Mol. weight 213.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1604530
UniProt (similar protein)
Q8ZZM9
Tanimoto
0.556
Target protein
KP13_05554

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.26 Da
LogP (Crippen) 0.69
H-bond donors 2
H-bond acceptors 5
TPSA 89.10 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.38
Formula C₈H₁₁N₃O₂S

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 89.1
  • −1 ≤ LogP ≤ 5 0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 0.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CSCC(=O)O)c(N)n1
InChI 
InChI=1S/C8H11N3O2S/c1-5-10-2-6(8(9)11-5)3-14-4-7(12)13/h2H,3-4H2,1H3,(H,12,13)(H2,9,10,11)
InChIKey 
YABXVJPOKWEDNG-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
HMH
Homolog
Q8ZZM9

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_05554.

PDB 2

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)