Ligand profile

ZINC4262525

Virtual-screening candidate from ZINC.

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog UniProt P0AD68 Formula C₁₅H₁₇N₃O₅
Tanimoto 0.58
Mol. weight 319.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4262525
UniProt (similar protein)
P0AD68
Tanimoto
0.578
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.32 Da
LogP (Crippen) 0.21
H-bond donors 2
H-bond acceptors 4
TPSA 107.02 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.33
Formula C₁₅H₁₇N₃O₅

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 0.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.3
  • LogP ≤ 5 0.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
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)O)c2ccccc2)C(=O)C1=O
InChI 
InChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1
InChIKey 
JQEHQELQPPKXRR-LLVKDONJSA-N

Provenance

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

Method
LigQ sequence
Query
JPP
Homolog
P0AD68

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)