Ligand profile

ZINC2378697

Virtual-screening candidate from ZINC.

Bound to: KP13_01800 — UDP-3-O-[3-hydroxymyristoyl] glucosamine N-acyltransferase

Via homolog UniProt Q9HXY6 Formula C₁₆H₁₆O₃
Tanimoto 0.80
Mol. weight 256.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2378697
UniProt (similar protein)
Q9HXY6
Tanimoto
0.800
Target protein
KP13_01800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.30 Da
LogP (Crippen) 3.67
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.25
Formula C₁₆H₁₆O₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCC(=O)c1cccc2ccccc12
InChI 
InChI=1S/C16H16O3/c17-15(10-3-4-11-16(18)19)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,3-4,10-11H2,(H,18,19)
InChIKey 
FFLVZZUBTNDFHA-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
Q5M
Homolog
Q9HXY6

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_01800.

PDB 18

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)