Ligand profile

ZINC2378699

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9HXY6 Formula C₁₇H₁₈O₃
Tanimoto 0.77
Mol. weight 270.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2378699
UniProt (similar protein)
Q9HXY6
Tanimoto
0.774
Target protein
KP13_01800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.33 Da
LogP (Crippen) 4.06
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.29
Formula C₁₇H₁₈O₃

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 4.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 4.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCC(=O)c1cccc2ccccc12
InChI 
InChI=1S/C17H18O3/c18-16(11-2-1-3-12-17(19)20)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,1-3,11-12H2,(H,19,20)
InChIKey 
YMKQDKZJQJMEFL-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)