Ligand profile

ZINC1586639

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0A749 Formula C₁₄H₂₅NO
Tanimoto 0.56
Mol. weight 223.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1586639
UniProt (similar protein)
P0A749
Tanimoto
0.559
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.36 Da
LogP (Crippen) 3.26
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.93
Formula C₁₄H₂₅NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.4
  • LogP ≤ 5 3.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1CCCC[C@H]1C1CCCCC1
InChI 
InChI=1S/C14H25NO/c1-11(16)15-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h12-14H,2-10H2,1H3,(H,15,16)/t13-,14+/m0/s1
InChIKey 
DMWIYTXQHIUDNI-UONOGXRCSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL5417308
Homolog
P0A749

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)