Ligand profile

ZINC8215630

Virtual-screening candidate from ZINC.

Bound to: KP13_05356 — Bifunctional anthranilate synthase/anthranilate phosphoribosyltransferase

Via homolog UniProt P9WFX5 Formula C₅H₁₃O₁₄P₃
Tanimoto 1.00
Mol. weight 390.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8215630
UniProt (similar protein)
P9WFX5
Tanimoto
1.000
Target protein
KP13_05356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.07 Da
LogP (Crippen) -2.23
H-bond donors 7
H-bond acceptors 9
TPSA 229.74 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₅H₁₃O₁₄P₃

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 229.7
  • −1 ≤ LogP ≤ 5 -2.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 390.1
  • LogP ≤ 5 -2.23
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 229.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
InChIKey 
PQGCEDQWHSBAJP-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 KP13_05356.

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)