Ligand profile

ZINC1529618

Virtual-screening candidate from ZINC.

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog UniProt P0A2K1 Formula C₆H₁₅O₈P
Tanimoto 0.74
Mol. weight 246.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1529618
UniProt (similar protein)
P0A2K1
Tanimoto
0.739
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.15 Da
LogP (Crippen) -2.17
H-bond donors 5
H-bond acceptors 7
TPSA 136.68 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₆H₁₅O₈P

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 136.7
  • −1 ≤ LogP ≤ 5 -2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.2
  • LogP ≤ 5 -2.17
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 136.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(OC[C@@H](O)CO)OC[C@H](O)CO
InChI 
InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+
InChIKey 
LLCSXHMJULHSJN-OLQVQODUSA-N

Provenance

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

Method
LigQ sequence
Query
G3P
Homolog
P0A2K1

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_05358.

PDB 41

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)