Ligand profile

ZINC2578450

Virtual-screening candidate from ZINC.

Bound to: VK055_1195 — indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase

Via homolog UniProt P9WFX7 Formula C₁₈H₂₀O₃
Tanimoto 0.75
Mol. weight 284.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2578450
UniProt (similar protein)
P9WFX7
Tanimoto
0.750
Target protein
VK055_1195

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.35 Da
LogP (Crippen) 4.26
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.28
Formula C₁₈H₂₀O₃

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 46.5
  • −1 ≤ LogP ≤ 5 4.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 4.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChI 
InChI=1S/C18H20O3/c1-18(2,3)15-7-9-16(10-8-15)21-12-13-5-4-6-14(11-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)
InChIKey 
FSIKRBKXKSWSLT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
4RG
Homolog
P9WFX7

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_1195.

PDB 8

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)