Ligand profile

ZINC13550855

Virtual-screening candidate from ZINC.

Bound to: KP13_00142 — Inner membrane symporter

Via homolog UniProt P30878 Formula C₁₁H₁₃NO₇
Tanimoto 0.97
Mol. weight 271.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13550855
UniProt (similar protein)
P30878
Tanimoto
0.973
Target protein
KP13_00142

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.22 Da
LogP (Crippen) -0.59
H-bond donors 3
H-bond acceptors 7
TPSA 122.29 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.45
Formula C₁₁H₁₃NO₇

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 122.3
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.2
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 122.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChI 
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10-,11-/m1/s1
InChIKey 
DUYYBTBDYZXISX-GWOFURMSSA-N

Provenance

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

Method
LigQ nearest_k
Query
9PG
Homolog
P30878

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_00142.

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)