Ligand profile

ZINC100053481

Virtual-screening candidate from ZINC.

Bound to: KP13_04834 — Outer membrane protein S1

Via homolog UniProt F2VN85 Formula C₂₁H₄₀O₁₀S
Tanimoto 0.70
Mol. weight 484.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100053481
UniProt (similar protein)
F2VN85
Tanimoto
0.696
Target protein
KP13_04834

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.61 Da
LogP (Crippen) -0.91
H-bond donors 7
H-bond acceptors 11
TPSA 169.30 Ų
Rotatable bonds 13
Aromatic rings 0 / 2
Heavy atoms 32
Fraction sp³ C 1.00
Formula C₂₁H₄₀O₁₀S

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 169.3
  • −1 ≤ LogP ≤ 5 -0.91
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 484.6
  • LogP ≤ 5 -0.91
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 169.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C21H40O10S/c1-2-3-4-5-6-7-8-9-32-21-18(28)16(26)19(13(11-23)30-21)31-20-17(27)15(25)14(24)12(10-22)29-20/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20+,21+/m1/s1
InChIKey 
AFOMEWLJBOWKCP-JTCGJHLASA-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)