Ligand profile

ZVZ

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

Bound to: KP13_01350 — Pantothenate kinase

Via homolog PDB 4bfz UniProt P9WPA7 Formula C₂₆H₂₇N₅O₂
Mol. weight 441.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZVZ
PDB
4bfz
UniProt (similar protein)
P9WPA7
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.54 Da
LogP (Crippen) 3.07
H-bond donors 1
H-bond acceptors 6
TPSA 81.49 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.27
Formula C₂₆H₂₇N₅O₂

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 81.5
  • −1 ≤ LogP ≤ 5 3.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.5
  • LogP ≤ 5 3.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 81.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(cc4)C#N
InChI 
InChI=1S/C26H27N5O2/c1-28-26(32)19-33-23-9-10-24(21-7-5-20(17-27)6-8-21)22(16-23)18-30-12-14-31(15-13-30)25-4-2-3-11-29-25/h2-11,16H,12-15,18-19H2,1H3,(H,28,32)
InChIKey 
MATAFJDAEJJYTE-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
PF00485

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_01350.

PDB 19

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)