Ligand profile

ZINC39022682

Virtual-screening candidate from ZINC.

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog UniProt G3XD46 Formula C₁₅H₂₁NO₃
Tanimoto 0.57
Mol. weight 263.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39022682
UniProt (similar protein)
G3XD46
Tanimoto
0.575
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.34 Da
LogP (Crippen) 2.71
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.47
Formula C₁₅H₂₁NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 55.4
  • −1 ≤ LogP ≤ 5 2.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 2.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)N[C@@](C)(C=O)Cc1ccccc1
InChI 
InChI=1S/C15H21NO3/c1-14(2,3)19-13(18)16-15(4,11-17)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t15-/m1/s1
InChIKey 
RYNRNXSUCFTIBY-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
OEE
Homolog
G3XD46

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)