Ligand profile

ZINC55161939

Virtual-screening candidate from ZINC.

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog UniProt C3TQQ7 Formula C₁₅H₂₄N₄O₆S₂
Tanimoto 0.56
Mol. weight 420.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC55161939
UniProt (similar protein)
C3TQQ7
Tanimoto
0.562
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.51 Da
LogP (Crippen) -1.60
H-bond donors 5
H-bond acceptors 7
TPSA 162.06 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 27
Fraction sp³ C 0.73
Formula C₁₅H₂₄N₄O₆S₂

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 162.1
  • −1 ≤ LogP ≤ 5 -1.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.5
  • LogP ≤ 5 -1.60
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 162.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C(S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12
InChI 
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10+,11-/m1/s1
InChIKey 
AVAACINZEOAHHE-MJBIWFRBSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL1359
Homolog
C3TQQ7

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)