Ligand profile

ZINC238405705

Virtual-screening candidate from ZINC.

Bound to: KP13_31766 — cell division protein FtsY

Via homolog UniProt P10121 Formula C₁₁H₉NO₃
Tanimoto 0.65
Mol. weight 203.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238405705
UniProt (similar protein)
P10121
Tanimoto
0.649
Target protein
KP13_31766

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.20 Da
LogP (Crippen) 1.31
H-bond donors 1
H-bond acceptors 3
TPSA 59.16 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.09
Formula C₁₁H₉NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 59.2
  • −1 ≤ LogP ≤ 5 1.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 1.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 59.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cccc2[nH]ccc(=O)c12
InChI 
InChI=1S/C11H9NO3/c1-15-11(14)7-3-2-4-8-10(7)9(13)5-6-12-8/h2-6H,1H3,(H,12,13)
InChIKey 
IBQVOXASOKPHCA-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
4ME
Homolog
P10121

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_31766.

PDB 9

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)