Ligand profile

ZINC137339669

Virtual-screening candidate from ZINC.

Bound to: KP13_01582 — Peptidoglycan synthase ftsI

Via homolog UniProt Q51504 Formula C₁₅H₁₆ClN₃O₅
Tanimoto 0.55
Mol. weight 353.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC137339669
UniProt (similar protein)
Q51504
Tanimoto
0.552
Target protein
KP13_01582

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.76 Da
LogP (Crippen) 0.60
H-bond donors 2
H-bond acceptors 5
TPSA 107.02 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.33
Formula C₁₅H₁₆ClN₃O₅

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 107.0
  • −1 ≤ LogP ≤ 5 0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.8
  • LogP ≤ 5 0.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 107.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1CCN(C(=O)N[C@@H](C(=O)Cl)c2ccc(O)cc2)C(=O)C1=O
InChI 
InChI=1S/C15H16ClN3O5/c1-2-18-7-8-19(14(23)13(18)22)15(24)17-11(12(16)21)9-3-5-10(20)6-4-9/h3-6,11,20H,2,7-8H2,1H3,(H,17,24)/t11-/m1/s1
InChIKey 
VZFUYBGWPYWDAW-LLVKDONJSA-N

Provenance

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

Method
LigQ nearest_k
Query
59J
Homolog
Q51504

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_01582.

PDB 22

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)