Ligand profile

ZINC44283754

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O23813 Formula C₁₂H₁₇NO₂
Tanimoto 0.65
Mol. weight 207.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44283754
UniProt (similar protein)
O23813
Tanimoto
0.645
Target protein
VK055_4398

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.27 Da
LogP (Crippen) 1.59
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.42
Formula C₁₂H₁₇NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 1.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1ccc(C[C@H](N)C(=O)O)cc1
InChI 
InChI=1S/C12H17NO2/c1-2-3-9-4-6-10(7-5-9)8-11(13)12(14)15/h4-7,11H,2-3,8,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKey 
YQBMSPAZAPXDGB-NSHDSACASA-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)