Ligand profile

ZINC72481778

Virtual-screening candidate from ZINC.

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog UniProt G3XD46 Formula C₁₁H₁₉NO₃
Tanimoto 0.57
Mol. weight 213.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72481778
UniProt (similar protein)
G3XD46
Tanimoto
0.568
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.28 Da
LogP (Crippen) 2.04
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.64
Formula C₁₁H₁₉NO₃

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 55.4
  • −1 ≤ LogP ≤ 5 2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 2.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C[C@@](C)(CC=O)NC(=O)OC(C)(C)C
InChI 
InChI=1S/C11H19NO3/c1-6-11(5,7-8-13)12-9(14)15-10(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)/t11-/m0/s1
InChIKey 
FBXKMLKJQUSVMI-NSHDSACASA-N

Provenance

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

Method
LigQ nearest_k
Query
OEE
Homolog
G3XD46

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_01911.

PDB 25

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

Ligand PDB entry

ChEMBL 1

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)