Ligand profile

ZINC13511212

Virtual-screening candidate from ZINC.

Bound to: KP13_00036 — putative hydrolase

Via homolog UniProt F2YCB6 Formula C₁₉H₁₈O₆
Tanimoto 0.77
Mol. weight 342.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13511212
UniProt (similar protein)
F2YCB6
Tanimoto
0.769
Target protein
KP13_00036

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.35 Da
LogP (Crippen) 3.38
H-bond donors 3
H-bond acceptors 5
TPSA 96.22 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₉H₁₈O₆

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 96.2
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.3
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O
InChI 
InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
InChIKey 
SLIMCXCSQXYCGL-JENUQAQBSA-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
F2YCB6

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)