Ligand profile

ZINC4899752

Virtual-screening candidate from ZINC.

Bound to: KP13_01078 — Penicillin-binding protein activator LpoA

Via homolog UniProt Q7P0B4 Formula C₇H₁₃N₃O₄S
Tanimoto 0.64
Mol. weight 235.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4899752
UniProt (similar protein)
Q7P0B4
Tanimoto
0.641
Target protein
KP13_01078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.26 Da
LogP (Crippen) -2.44
H-bond donors 5
H-bond acceptors 5
TPSA 121.52 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.57
Formula C₇H₁₃N₃O₄S

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 121.5
  • −1 ≤ LogP ≤ 5 -2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 -2.44
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O
InChI 
InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKey 
CEXINUGNTZFNRY-BYPYZUCNSA-N

Provenance

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

Method
LigQ nearest_k
Query
GSH
Homolog
Q7P0B4

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_01078.

PDB 1

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)