Ligand profile

ZINC15835545

Virtual-screening candidate from ZINC.

Bound to: KP13_00363 — LpxA-like domain-containing transferase

Via homolog UniProt P21645 Formula C₂₂H₁₉FN₂O₂S
Tanimoto 0.78
Mol. weight 394.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15835545
UniProt (similar protein)
P21645
Tanimoto
0.776
Target protein
KP13_00363

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.47 Da
LogP (Crippen) 5.00
H-bond donors 1
H-bond acceptors 3
TPSA 45.33 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.14
Formula C₂₂H₁₉FN₂O₂S

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 45.3
  • −1 ≤ LogP ≤ 5 5.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.5
  • LogP ≤ 5 5.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 45.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)COc1ccc(F)cc1)[C@H](c1cccs1)c1c[nH]c2ccccc12
InChI 
InChI=1S/C22H19FN2O2S/c1-25(21(26)14-27-16-10-8-15(23)9-11-16)22(20-7-4-12-28-20)18-13-24-19-6-3-2-5-17(18)19/h2-13,22,24H,14H2,1H3/t22-/m0/s1
InChIKey 
AFZNMIWQLZFBKP-QFIPXVFZSA-N

Provenance

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

Method
LigQ nearest_k
Query
O4P
Homolog
P21645

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_00363.

PDB 16

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)