Ligand profile

ZINC2836260

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WFX7 Formula C₁₄H₁₁IO₃
Tanimoto 0.77
Mol. weight 354.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2836260
UniProt (similar protein)
P9WFX7
Tanimoto
0.771
Target protein
VK055_1195

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.14 Da
LogP (Crippen) 3.57
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.07
Formula C₁₄H₁₁IO₃

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 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.1
  • LogP ≤ 5 3.57
  • 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 
O=C(O)c1cccc(COc2ccc(I)cc2)c1
InChI 
InChI=1S/C14H11IO3/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey 
NJIXMABUNWZLTF-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)