Ligand profile

PS6

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04229 — Aquaporin Z

Via homolog PDB 3d9s UniProt P55064 Formula C₂₆H₅₀NO₁₀P
Mol. weight 567.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PS6
PDB
3d9s
UniProt (similar protein)
P55064
Target protein
KP13_04229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 567.66 Da
LogP (Crippen) 5.27
H-bond donors 3
H-bond acceptors 9
TPSA 171.68 Ų
Rotatable bonds 26
Aromatic rings 0 / 0
Heavy atoms 38
Fraction sp³ C 0.88
Formula C₂₆H₅₀NO₁₀P

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 171.7
  • −1 ≤ LogP ≤ 5 5.27
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 567.7
  • LogP ≤ 5 5.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 171.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCC
InChI 
InChI=1S/C26H50NO10P/c1-3-5-7-8-9-10-11-12-13-14-16-17-24(28)34-19-22(37-25(29)18-15-6-4-2)20-35-38(32,33)36-21-23(27)26(30)31/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/t22-,23+/m0/s1
InChIKey 
HXSPCZGHXODQMW-XZOQPEGZSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00230

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_04229.

PDB 1

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

Ligand PDB entry

ChEMBL 11

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)