Ligand profile

ZINC22590709

Virtual-screening candidate from ZINC.

Bound to: KP13_01121 — UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Via homolog UniProt P33038 Formula C₁₇H₁₆N₂O₂S
Tanimoto 0.56
Mol. weight 312.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22590709
UniProt (similar protein)
P33038
Tanimoto
0.561
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.39 Da
LogP (Crippen) 3.54
H-bond donors 2
H-bond acceptors 3
TPSA 72.19 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₇H₁₆N₂O₂S

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 72.2
  • −1 ≤ LogP ≤ 5 3.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Nc2cccc3cccc(S(N)(=O)=O)c23)cc1
InChI 
InChI=1S/C17H16N2O2S/c1-12-8-10-14(11-9-12)19-15-6-2-4-13-5-3-7-16(17(13)15)22(18,20)21/h2-11,19H,1H3,(H2,18,20,21)
InChIKey 
QMOBQPKJHYAHQJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
2AN
Homolog
P33038

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_01121.

PDB 18

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 6

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)