Ligand profile

ZINC15021194

Virtual-screening candidate from ZINC.

Bound to: KP13_01582 — Peptidoglycan synthase ftsI

Via homolog UniProt Q51504 Formula C₁₀H₁₃N₃O₄S
Tanimoto 0.55
Mol. weight 271.30 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15021194
UniProt (similar protein)
Q51504
Tanimoto
0.550
Target protein
KP13_01582

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.30 Da
LogP (Crippen) 0.90
H-bond donors 2
H-bond acceptors 7
TPSA 114.87 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.40
Formula C₁₀H₁₃N₃O₄S

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 114.9
  • −1 ≤ LogP ≤ 5 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 114.9
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1
InChI 
InChI=1S/C10H13N3O4S/c1-5(14)7(6-4-18-9(11)12-6)13-17-10(2,3)8(15)16/h4H,1-3H3,(H2,11,12)(H,15,16)/b13-7+
InChIKey 
RMRSSSLHJBABQA-NTUHNPAUSA-N

Provenance

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

Method
LigQ nearest_k
Query
AZR
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)