Ligand profile

PTZ

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

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog PDB 7nnz UniProt P9WIT9 Formula C₁₀H₁₀N₂S
Mol. weight 190.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PTZ
PDB
7nnz
UniProt (similar protein)
P9WIT9
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 190.27 Da
LogP (Crippen) 2.70
H-bond donors 1
H-bond acceptors 3
TPSA 38.91 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 13
Fraction sp³ C 0.10
Formula C₁₀H₁₀N₂S

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 38.9
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 190.3
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(nc(s1)N)c2ccccc2
InChI 
InChI=1S/C10H10N2S/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)
InChIKey 
HTXQOROHFFYFMC-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
PF02729

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2800.

PDB 14

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)