Ligand profile

ZINC4090458

Virtual-screening candidate from ZINC.

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog UniProt P0A2K1 Formula C₁₅H₁₆N₂O₅
Tanimoto 0.79
Mol. weight 304.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4090458
UniProt (similar protein)
P0A2K1
Tanimoto
0.791
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.30 Da
LogP (Crippen) 1.14
H-bond donors 4
H-bond acceptors 3
TPSA 119.49 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.27
Formula C₁₅H₁₆N₂O₅

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 119.5
  • −1 ≤ LogP ≤ 5 1.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 1.14
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 119.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1
InChIKey 
YRKLGWOHYXIKSF-LBPRGKRZSA-N

Provenance

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

Method
LigQ sequence
Query
IAD
Homolog
P0A2K1

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_1196.

PDB 41

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)