Ligand profile

VFZ

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 7okb UniProt A0A069Q726 Formula C₁₇H₁₆ClN₅O₃S
Mol. weight 405.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VFZ
PDB
7okb
UniProt (similar protein)
A0A069Q726
Target protein
KP13_01800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.87 Da
LogP (Crippen) 2.31
H-bond donors 2
H-bond acceptors 7
TPSA 118.11 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.18
Formula C₁₇H₁₆ClN₅O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 118.1
  • −1 ≤ LogP ≤ 5 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.9
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 118.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)SCC(=O)N(Cc2nnc(o2)N)CC3=CNC(=O)C=C3)Cl
InChI 
InChI=1S/C17H16ClN5O3S/c18-12-3-1-2-4-13(12)27-10-16(25)23(9-15-21-22-17(19)26-15)8-11-5-6-14(24)20-7-11/h1-7H,8-10H2,(H2,19,22)(H,20,24)
InChIKey 
YRQRMFRLHMFRAP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00132

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 17

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)