Ligand profile

ZINC13515170

Virtual-screening candidate from ZINC.

Bound to: KP13_04834 — Outer membrane protein S1

Via homolog UniProt F2VN85 Formula C₁₀H₂₀O₆
Tanimoto 0.71
Mol. weight 236.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13515170
UniProt (similar protein)
F2VN85
Tanimoto
0.711
Target protein
KP13_04834

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.26 Da
LogP (Crippen) -1.40
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₀H₂₀O₆

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 99.4
  • −1 ≤ LogP ≤ 5 -1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
InChIKey 
BZANQLIRVMZFOS-SPFKKGSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
LMT
Homolog
F2VN85

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_04834.

PDB 7

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)