Ligand profile

ZINC71789673

Virtual-screening candidate from ZINC.

Bound to: KP13_04229 — Aquaporin Z

Via homolog UniProt P41181 Formula C₂₂H₃₄O₇
Tanimoto 1.00
Mol. weight 410.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71789673
UniProt (similar protein)
P41181
Tanimoto
1.000
Target protein
KP13_04229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.51 Da
LogP (Crippen) 1.52
H-bond donors 3
H-bond acceptors 7
TPSA 113.29 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 29
Fraction sp³ C 0.82
Formula C₂₂H₃₄O₇

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 113.3
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.5
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C
InChI 
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16-,17-,19-,20-,21+,22+/m0/s1
InChIKey 
OHCQJHSOBUTRHG-HQSHVOIYSA-N

Provenance

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

Method
LigQ nearest_k
Query
FOK
Homolog
P41181

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 2

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 49

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

Compound Similarity (Tanimoto)