Ligand profile

ZINC1875251926

Virtual-screening candidate from ZINC.

Bound to: VK055_1194 — anthranilate synthase component II

Via homolog UniProt P9WFX5 Formula C₅H₁₁O₁₁P₂
Tanimoto 0.77
Mol. weight 309.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1875251926
UniProt (similar protein)
P9WFX5
Tanimoto
0.771
Target protein
VK055_1194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.08 Da
LogP (Crippen) -1.91
H-bond donors 5
H-bond acceptors 7
TPSA 182.88 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 1.00
Formula C₅H₁₁O₁₁P₂

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 182.9
  • −1 ≤ LogP ≤ 5 -1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.1
  • LogP ≤ 5 -1.91
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 182.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O][P@](=O)(O)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C5H11O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H,11,12)(H2,8,9,10)/t2-,3-,4-,5-/m1/s1
InChIKey 
IRBBPAXHHWXELW-TXICZTDVSA-N

Provenance

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

Method
LigQ nearest_k
Query
PRP
Homolog
P9WFX5

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_1194.

PDB 17

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)