Ligand profile

ZINC84123

Virtual-screening candidate from ZINC.

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog UniProt P9WIT9 Formula C₁₁H₁₂N₂S
Tanimoto 0.75
Mol. weight 204.30 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC84123
UniProt (similar protein)
P9WIT9
Tanimoto
0.750
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.30 Da
LogP (Crippen) 3.01
H-bond donors 1
H-bond acceptors 3
TPSA 38.91 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.18
Formula C₁₁H₁₂N₂S

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 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.3
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 38.9
PAINS Alert

Matches PAINS filter: thiazole_amine_B(3). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2nc(N)sc2C)cc1
InChI 
InChI=1S/C11H12N2S/c1-7-3-5-9(6-4-7)10-8(2)14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)
InChIKey 
LARKPJHOVACKEM-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)