Ligand profile

ZINC2575475

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O23813 Formula C₁₁H₁₄N₂O₄
Tanimoto 0.67
Mol. weight 238.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2575475
UniProt (similar protein)
O23813
Tanimoto
0.667
Target protein
VK055_4398

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.24 Da
LogP (Crippen) -0.54
H-bond donors 4
H-bond acceptors 4
TPSA 112.65 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.27
Formula C₁₁H₁₄N₂O₄

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 112.6
  • −1 ≤ LogP ≤ 5 -0.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 -0.54
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChI 
InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey 
HPYDSVWYXXKHRD-VIFPVBQESA-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)