Ligand profile

ZINC4787311

Virtual-screening candidate from ZINC.

Bound to: VK055_4398 — sulfite reductase (NADPH) hemoprotein, beta-component

Via homolog UniProt O23813 Formula C₁₂H₁₆N₂O₄
Tanimoto 0.63
Mol. weight 252.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4787311
UniProt (similar protein)
O23813
Tanimoto
0.629
Target protein
VK055_4398

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.27 Da
LogP (Crippen) -0.15
H-bond donors 4
H-bond acceptors 4
TPSA 112.65 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.33
Formula C₁₂H₁₆N₂O₄

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 112.7
  • −1 ≤ LogP ≤ 5 -0.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.3
  • LogP ≤ 5 -0.15
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChI 
InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10+/m0/s1
InChIKey 
NLKUJNGEGZDXGO-OIBJUYFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
TYR
Homolog
O23813

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_4398.

PDB 5

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)