Ligand profile

ZINC4069950

Virtual-screening candidate from ZINC.

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog UniProt P9WIT9 Formula C₁₁H₁₂N₂OS
Tanimoto 0.66
Mol. weight 220.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4069950
UniProt (similar protein)
P9WIT9
Tanimoto
0.656
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.30 Da
LogP (Crippen) 2.71
H-bond donors 1
H-bond acceptors 4
TPSA 48.14 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.18
Formula C₁₁H₁₂N₂OS

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 48.1
  • −1 ≤ LogP ≤ 5 2.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.3
  • LogP ≤ 5 2.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 48.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2nc(N)sc2C)cc1
InChI 
InChI=1S/C11H12N2OS/c1-7-10(13-11(12)15-7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H2,12,13)
InChIKey 
WUTXFLYFZOMYSF-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
PTZ
Homolog
P9WIT9

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 15

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)