Ligand profile

ZINC332363

Virtual-screening candidate from ZINC.

Bound to: KP13_00978 — Menaquinone-specific isochorismate synthase

Via homolog UniProt P0AEJ2 Formula C₁₀H₁₀O₆
Tanimoto 0.75
Mol. weight 226.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC332363
UniProt (similar protein)
P0AEJ2
Tanimoto
0.750
Target protein
KP13_00978

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.18 Da
LogP (Crippen) 0.61
H-bond donors 2
H-bond acceptors 4
TPSA 93.06 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₁₀O₆

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 93.1
  • −1 ≤ LogP ≤ 5 0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.2
  • LogP ≤ 5 0.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COc1cccc(OCC(=O)O)c1
InChI 
InChI=1S/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey 
ZVMAGJJPTALGQB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL216545
Homolog
P0AEJ2

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_00978.

PDB 6

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

Ligand PDB entry

ChEMBL 14

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)