Ligand profile

ZINC14720653

Virtual-screening candidate from ZINC.

Bound to: KP13_00036 — putative hydrolase

Via homolog UniProt P10478 Formula C₁₄H₁₄O₉
Tanimoto 0.65
Mol. weight 326.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14720653
UniProt (similar protein)
P10478
Tanimoto
0.651
Target protein
KP13_00036

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.26 Da
LogP (Crippen) -0.14
H-bond donors 4
H-bond acceptors 7
TPSA 150.59 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.21
Formula C₁₄H₁₄O₉

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 150.6
  • −1 ≤ LogP ≤ 5 -0.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.3
  • LogP ≤ 5 -0.14
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 150.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)ccc1O
InChI 
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m1/s1
InChIKey 
XIWXUSFCUBAMFH-WEPHUFDCSA-N

Provenance

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

Method
LigQ nearest_k
Query
FER
Homolog
P10478

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_00036.

PDB 1

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)