Ligand profile

ZINC13600073

Virtual-screening candidate from ZINC.

Bound to: KP13_01017 — Lysine-arginine-ornithine-binding periplasmic protein

Via homolog UniProt P35120 Formula C₈H₁₁N₃O₃S
Tanimoto 0.60
Mol. weight 229.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13600073
UniProt (similar protein)
P35120
Tanimoto
0.605
Target protein
KP13_01017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.26 Da
LogP (Crippen) -0.55
H-bond donors 4
H-bond acceptors 4
TPSA 95.08 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.38
Formula C₈H₁₁N₃O₃S

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 95.1
  • −1 ≤ LogP ≤ 5 -0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.3
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 95.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CS)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI 
InChI=1S/C8H11N3O3S/c12-7(3-15)11-6(8(13)14)1-5-2-9-4-10-5/h2,4,6,15H,1,3H2,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1
InChIKey 
CSHODVSRCYFEOH-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
AOZ
Homolog
P35120

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_01017.

PDB 8

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)