Ligand profile

ZINC2576716

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WFX7 Formula C₁₇H₁₈O₃
Tanimoto 0.71
Mol. weight 270.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2576716
UniProt (similar protein)
P9WFX7
Tanimoto
0.711
Target protein
VK055_1195

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.33 Da
LogP (Crippen) 4.09
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.24
Formula C₁₇H₁₈O₃

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 4.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChI 
InChI=1S/C17H18O3/c1-12(2)14-6-8-16(9-7-14)20-11-13-4-3-5-15(10-13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
InChIKey 
CJNBIZCLHOSLTO-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)