Ligand profile

ZINC257355138

Virtual-screening candidate from ZINC.

Bound to: KP13_01394 — Protein pemK

Via homolog UniProt Q9RX98 Formula H₆O₁₈P₆
Tanimoto 0.60
Mol. weight 479.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257355138
UniProt (similar protein)
Q9RX98
Tanimoto
0.600
Target protein
KP13_01394

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.87 Da
LogP (Crippen) 0.65
H-bond donors 6
H-bond acceptors 12
TPSA 287.02 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.00
Formula H₆O₁₈P₆

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 287.0
  • −1 ≤ LogP ≤ 5 0.65
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 479.9
  • LogP ≤ 5 0.65
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 287.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(=O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
InChI 
InChI=1S/H6O18P6/c1-19(2)14-21(6,7)16-23(10,11)18-24(12,13)17-22(8,9)15-20(3,4)5/h(H,6,7)(H,8,9)(H,10,11)(H,12,13)(H2,3,4,5)
InChIKey 
NFYQOZIAMGALHY-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
3PO
Homolog
Q9RX98

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_01394.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)