Ligand profile

ZINC4090499

Virtual-screening candidate from ZINC.

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog UniProt P0A2K1 Formula C₁₆H₁₈N₂O₅
Tanimoto 0.76
Mol. weight 318.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4090499
UniProt (similar protein)
P0A2K1
Tanimoto
0.756
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.33 Da
LogP (Crippen) 1.53
H-bond donors 4
H-bond acceptors 3
TPSA 119.49 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.31
Formula C₁₆H₁₈N₂O₅

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 1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.3
  • LogP ≤ 5 1.53
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 119.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C16H18N2O5/c19-14(18-13(16(22)23)8-15(20)21)7-3-4-10-9-17-12-6-2-1-5-11(10)12/h1-2,5-6,9,13,17H,3-4,7-8H2,(H,18,19)(H,20,21)(H,22,23)/t13-/m0/s1
InChIKey 
VZPZSWBXKJFYJG-ZDUSSCGKSA-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)