Ligand profile

ZINC6864219

Virtual-screening candidate from ZINC.

Bound to: KP13_05382 — putative symporter

Via homolog UniProt Q5JID0 Formula C₁₁H₁₃NO₅
Tanimoto 1.00
Mol. weight 239.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6864219
UniProt (similar protein)
Q5JID0
Tanimoto
1.000
Target protein
KP13_05382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 239.23 Da
LogP (Crippen) 0.07
H-bond donors 3
H-bond acceptors 4
TPSA 109.85 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.27
Formula C₁₁H₁₃NO₅

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 109.9
  • −1 ≤ LogP ≤ 5 0.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.2
  • LogP ≤ 5 0.07
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 109.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O
InChI 
InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m1/s1
InChIKey 
BYOBCYXURWDEDS-RKDXNWHRSA-N

Provenance

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

Method
LigQ nearest_k
Query
TB1
Homolog
Q5JID0

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_05382.

PDB 12

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 24

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)